REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i7g_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXELGLYTFA DVNPNPADGR GPEGARRLRE LLEEIELADQ VGLDVFGLGE DATA SEQUENCE HHRPDYVVSS PSTVLAAAAV KTKNIRLTSA VSVLSSDDPV RVFQQFSTVD DATA SEQUENCE LLSNGRAEIX AGRGSFIESY PLFGYDLEDY DVLFAEKLDL LLALREQEVV DATA SEQUENCE TWSGTKHPAI NGRGVYPRPL QERLPVWIAV GGTPQSVARA GAXGLPVALA DATA SEQUENCE IIGGEYRRFA PLFDLYHEAA RRAGQEKTKL RTSINVHGFI ADTTDKAADQ DATA SEQUENCE FYGPQAEVXN RIGRERGWGP TNRAHFDAAR GPEGNLFLGE PELVAEKIIK DATA SEQUENCE AHGVFKNDRF LLQXAIGLXP HDQIXRGIEL YGTKVAPLVR KELTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.906 174.900 0.009 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 L N 1.919 123.153 121.223 0.019 0.000 2.329 3 L HA 0.877 5.217 4.340 -0.001 0.000 0.279 3 L C 0.503 177.357 176.870 -0.028 0.000 1.014 3 L CA -0.357 54.524 54.840 0.069 0.000 0.814 3 L CB 1.814 43.868 42.059 -0.008 0.000 1.257 3 L HN 0.654 nan 8.230 nan 0.000 0.424 4 G N 2.537 111.371 108.800 0.056 0.000 2.749 4 G HA2 0.767 4.727 3.960 -0.001 0.000 0.300 4 G HA3 0.767 4.727 3.960 -0.001 0.000 0.300 4 G C -1.802 173.140 174.900 0.069 0.000 1.352 4 G CA -0.607 44.481 45.100 -0.020 0.000 0.789 4 G HN 0.341 nan 8.290 nan 0.000 0.509 5 L N -0.091 121.055 121.223 -0.129 0.000 2.354 5 L HA 0.719 5.058 4.340 -0.001 0.000 0.264 5 L C -1.002 175.604 176.870 -0.440 0.000 1.008 5 L CA -1.134 53.528 54.840 -0.298 0.000 0.819 5 L CB 2.479 44.182 42.059 -0.594 0.000 1.339 5 L HN 0.823 nan 8.230 nan 0.000 0.420 6 Y N -0.714 119.264 120.300 -0.537 0.000 2.588 6 Y HA 0.859 5.409 4.550 -0.001 0.000 0.343 6 Y C -0.727 174.990 175.900 -0.305 0.000 1.065 6 Y CA -0.815 57.032 58.100 -0.421 0.000 1.038 6 Y CB 2.349 40.656 38.460 -0.256 0.000 1.297 6 Y HN 0.486 nan 8.280 nan 0.000 0.467 7 T N 0.836 115.314 114.554 -0.127 0.000 2.821 7 T HA 0.440 4.789 4.350 -0.001 0.000 0.306 7 T C -1.145 173.659 174.700 0.173 0.000 1.313 7 T CA -0.519 61.479 62.100 -0.170 0.000 1.012 7 T CB 0.943 69.826 68.868 0.024 0.000 1.298 7 T HN 0.573 nan 8.240 nan 0.000 0.502 8 F N 1.802 121.791 119.950 0.064 0.000 2.721 8 F HA 0.572 5.099 4.527 -0.001 0.000 0.301 8 F C 1.784 177.679 175.800 0.157 0.000 1.096 8 F CA -0.140 57.888 58.000 0.045 0.000 1.308 8 F CB -0.829 38.006 39.000 -0.275 0.000 1.086 8 F HN 0.921 nan 8.300 nan 0.000 0.587 9 A N 1.029 124.043 122.820 0.323 0.000 2.578 9 A HA -0.237 4.082 4.320 -0.001 0.000 0.298 9 A C -0.254 177.491 177.584 0.268 0.000 1.472 9 A CA 0.346 52.531 52.037 0.247 0.000 0.734 9 A CB -2.580 16.547 19.000 0.210 0.000 1.091 9 A HN 0.317 nan 8.150 nan 0.000 0.426 10 D N -0.533 120.013 120.400 0.243 0.000 2.472 10 D HA 0.399 5.038 4.640 -0.001 0.000 0.237 10 D C 0.785 177.074 176.300 -0.019 0.000 1.141 10 D CA 0.880 54.911 54.000 0.052 0.000 0.875 10 D CB 0.935 41.720 40.800 -0.025 0.000 1.192 10 D HN 1.330 nan 8.370 nan 0.000 0.450 11 V N -0.533 119.322 119.914 -0.099 0.000 3.074 11 V HA 0.509 4.629 4.120 -0.001 0.000 0.314 11 V C -0.036 175.987 176.094 -0.118 0.000 1.117 11 V CA -1.309 60.943 62.300 -0.079 0.000 1.014 11 V CB 2.006 33.801 31.823 -0.047 0.000 1.057 11 V HN 0.397 nan 8.190 nan 0.000 0.438 12 N N 3.351 121.998 118.700 -0.088 0.000 2.438 12 N HA 0.249 4.989 4.740 -0.001 0.000 0.267 12 N C -1.447 174.009 175.510 -0.089 0.000 1.222 12 N CA -1.566 51.430 53.050 -0.090 0.000 0.930 12 N CB 1.362 39.808 38.487 -0.068 0.000 1.083 12 N HN 0.636 nan 8.380 nan 0.000 0.476 13 P HA -0.007 nan 4.420 nan 0.000 0.233 13 P C -0.776 176.483 177.300 -0.067 0.000 1.167 13 P CA 0.815 63.860 63.100 -0.092 0.000 0.770 13 P CB 0.245 31.880 31.700 -0.109 0.000 0.837 14 N N 0.814 119.476 118.700 -0.063 0.000 2.757 14 N HA 0.219 4.959 4.740 -0.001 0.000 0.296 14 N C -2.640 172.844 175.510 -0.045 0.000 1.874 14 N CA -1.314 51.706 53.050 -0.050 0.000 0.885 14 N CB 0.508 38.965 38.487 -0.051 0.000 1.242 14 N HN 0.179 nan 8.380 nan 0.000 0.488 15 P HA 0.136 nan 4.420 nan 0.000 0.279 15 P C 0.439 177.721 177.300 -0.030 0.000 1.239 15 P CA -0.252 62.827 63.100 -0.036 0.000 0.789 15 P CB 1.579 33.259 31.700 -0.033 0.000 0.933 16 A N 3.149 125.953 122.820 -0.027 0.000 1.933 16 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 16 A C 1.242 178.814 177.584 -0.020 0.000 1.175 16 A CA 1.889 53.913 52.037 -0.023 0.000 0.628 16 A CB -0.834 18.153 19.000 -0.021 0.000 0.814 16 A HN 0.650 nan 8.150 nan 0.000 0.444 17 D N -2.206 118.183 120.400 -0.020 0.000 2.501 17 D HA 0.406 5.045 4.640 -0.001 0.000 0.226 17 D C 0.586 176.875 176.300 -0.017 0.000 1.198 17 D CA 0.486 54.476 54.000 -0.017 0.000 0.830 17 D CB -0.474 40.317 40.800 -0.015 0.000 1.014 17 D HN 0.960 nan 8.370 nan 0.000 0.496 18 G N 0.701 109.490 108.800 -0.019 0.000 2.629 18 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.686 18 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.686 18 G C 0.402 175.291 174.900 -0.018 0.000 1.232 18 G CA -0.535 44.555 45.100 -0.018 0.000 0.803 18 G HN 0.118 nan 8.290 nan 0.000 0.638 19 R N 0.611 121.101 120.500 -0.017 0.000 2.115 19 R HA -0.040 4.299 4.340 -0.001 0.000 0.230 19 R C 2.894 179.187 176.300 -0.011 0.000 1.111 19 R CA 1.783 57.873 56.100 -0.016 0.000 0.976 19 R CB -0.352 29.941 30.300 -0.013 0.000 0.870 19 R HN 0.769 nan 8.270 nan 0.000 0.445 20 G N 2.139 110.933 108.800 -0.010 0.000 2.484 20 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.215 20 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.215 20 G C -0.920 173.974 174.900 -0.010 0.000 1.219 20 G CA 0.433 45.528 45.100 -0.008 0.000 0.791 20 G HN 0.247 nan 8.290 nan 0.000 0.550 21 P HA -0.052 nan 4.420 nan 0.000 0.216 21 P C 1.537 178.825 177.300 -0.019 0.000 1.150 21 P CA 1.531 64.622 63.100 -0.016 0.000 0.837 21 P CB 0.068 31.759 31.700 -0.015 0.000 0.786 22 E N 0.016 120.204 120.200 -0.020 0.000 2.058 22 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 22 E C 2.180 178.767 176.600 -0.020 0.000 0.997 22 E CA 2.020 58.406 56.400 -0.024 0.000 0.801 22 E CB -1.371 28.313 29.700 -0.027 0.000 0.746 22 E HN 0.139 nan 8.360 nan 0.000 0.450 23 G N 0.104 108.896 108.800 -0.013 0.000 2.418 23 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 23 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 23 G C 1.708 176.603 174.900 -0.009 0.000 1.158 23 G CA 1.068 46.166 45.100 -0.004 0.000 0.771 23 G HN 0.462 nan 8.290 nan 0.000 0.545 24 A N 0.949 123.761 122.820 -0.014 0.000 1.877 24 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 24 A C 2.325 179.892 177.584 -0.030 0.000 1.186 24 A CA 1.962 53.988 52.037 -0.018 0.000 0.620 24 A CB -0.561 18.429 19.000 -0.017 0.000 0.822 24 A HN 0.369 nan 8.150 nan 0.000 0.443 25 R N -0.603 119.876 120.500 -0.035 0.000 2.094 25 R HA -0.250 4.090 4.340 -0.001 0.000 0.239 25 R C 2.327 178.585 176.300 -0.070 0.000 1.137 25 R CA 2.207 58.275 56.100 -0.054 0.000 0.943 25 R CB -0.365 29.905 30.300 -0.049 0.000 0.850 25 R HN 0.364 nan 8.270 nan 0.000 0.433 26 R N 0.775 121.247 120.500 -0.047 0.000 2.091 26 R HA -0.049 4.290 4.340 -0.001 0.000 0.238 26 R C 2.314 178.596 176.300 -0.031 0.000 1.136 26 R CA 1.633 57.712 56.100 -0.037 0.000 0.959 26 R CB -0.621 29.677 30.300 -0.003 0.000 0.856 26 R HN 0.398 nan 8.270 nan 0.000 0.437 27 L N -0.558 120.652 121.223 -0.022 0.000 2.109 27 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 27 L C 2.648 179.494 176.870 -0.040 0.000 1.086 27 L CA 1.254 56.084 54.840 -0.018 0.000 0.760 27 L CB -0.392 41.661 42.059 -0.010 0.000 0.910 27 L HN 0.219 nan 8.230 nan 0.000 0.437 28 R N 0.565 121.032 120.500 -0.055 0.000 2.083 28 R HA -0.210 4.130 4.340 -0.001 0.000 0.237 28 R C 2.151 178.393 176.300 -0.098 0.000 1.137 28 R CA 1.795 57.855 56.100 -0.066 0.000 0.951 28 R CB -0.045 30.215 30.300 -0.067 0.000 0.851 28 R HN 0.353 nan 8.270 nan 0.000 0.434 29 E N -0.028 120.065 120.200 -0.177 0.000 2.077 29 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 29 E C 1.914 178.486 176.600 -0.046 0.000 0.989 29 E CA 1.170 57.371 56.400 -0.331 0.000 0.800 29 E CB -0.118 29.243 29.700 -0.566 0.000 0.746 29 E HN 0.188 nan 8.360 nan 0.000 0.452 30 L N 0.961 122.175 121.223 -0.016 0.000 2.046 30 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 30 L C 1.993 178.832 176.870 -0.053 0.000 1.077 30 L CA 1.568 56.423 54.840 0.025 0.000 0.747 30 L CB -0.298 41.778 42.059 0.029 0.000 0.896 30 L HN 0.131 nan 8.230 nan 0.000 0.432 31 L N -0.828 120.357 121.223 -0.063 0.000 2.083 31 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 31 L C 2.495 179.331 176.870 -0.057 0.000 1.083 31 L CA 1.350 56.137 54.840 -0.089 0.000 0.752 31 L CB -0.590 41.430 42.059 -0.064 0.000 0.899 31 L HN 0.375 nan 8.230 nan 0.000 0.433 32 E N 0.063 120.269 120.200 0.009 0.000 2.077 32 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 32 E C 2.041 178.695 176.600 0.089 0.000 0.989 32 E CA 1.148 57.592 56.400 0.074 0.000 0.800 32 E CB -0.022 29.782 29.700 0.173 0.000 0.746 32 E HN 0.536 nan 8.360 nan 0.000 0.452 33 E N 0.679 120.956 120.200 0.127 0.000 2.038 33 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 33 E C 2.161 178.776 176.600 0.026 0.000 1.000 33 E CA 1.119 57.611 56.400 0.153 0.000 0.803 33 E CB -0.160 29.704 29.700 0.273 0.000 0.750 33 E HN 0.278 nan 8.360 nan 0.000 0.448 34 I N 0.864 121.257 120.570 -0.295 0.000 2.252 34 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 34 I C 2.628 178.646 176.117 -0.164 0.000 1.102 34 I CA 1.105 62.084 61.300 -0.535 0.000 1.385 34 I CB -0.202 37.354 38.000 -0.741 0.000 1.064 34 I HN 0.118 nan 8.210 nan 0.000 0.414 35 E N 1.136 121.275 120.200 -0.101 0.000 2.058 35 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 35 E C 2.164 178.765 176.600 0.001 0.000 0.997 35 E CA 1.466 57.843 56.400 -0.039 0.000 0.801 35 E CB -0.072 29.615 29.700 -0.023 0.000 0.746 35 E HN 0.297 nan 8.360 nan 0.000 0.450 36 L N 0.573 121.812 121.223 0.027 0.000 2.027 36 L HA -0.049 4.291 4.340 -0.001 0.000 0.206 36 L C 2.244 179.151 176.870 0.061 0.000 1.074 36 L CA 2.200 57.069 54.840 0.048 0.000 0.745 36 L CB -0.892 41.206 42.059 0.064 0.000 0.898 36 L HN 0.202 nan 8.230 nan 0.000 0.433 37 A N -0.702 122.182 122.820 0.107 0.000 1.908 37 A HA -0.320 4.000 4.320 -0.001 0.000 0.218 37 A C 2.086 179.711 177.584 0.069 0.000 1.181 37 A CA 2.084 54.202 52.037 0.134 0.000 0.627 37 A CB -1.119 18.078 19.000 0.328 0.000 0.818 37 A HN 0.604 nan 8.150 nan 0.000 0.445 38 D N -0.875 119.556 120.400 0.052 0.000 2.092 38 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 38 D C 2.139 178.446 176.300 0.012 0.000 0.994 38 D CA 1.857 55.871 54.000 0.024 0.000 0.828 38 D CB -0.244 40.559 40.800 0.006 0.000 0.963 38 D HN 0.592 nan 8.370 nan 0.000 0.450 39 Q N -0.564 119.243 119.800 0.012 0.000 2.135 39 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 39 Q C 2.140 178.142 176.000 0.003 0.000 0.981 39 Q CA 1.604 57.412 55.803 0.007 0.000 0.856 39 Q CB -0.009 28.735 28.738 0.010 0.000 0.902 39 Q HN 0.452 nan 8.270 nan 0.000 0.425 40 V N -3.758 116.159 119.914 0.004 0.000 3.633 40 V HA 0.403 4.522 4.120 -0.001 0.000 0.283 40 V C 0.985 177.061 176.094 -0.029 0.000 1.305 40 V CA 0.609 62.904 62.300 -0.008 0.000 1.153 40 V CB -0.293 31.529 31.823 -0.003 0.000 0.950 40 V HN 0.399 nan 8.190 nan 0.000 0.432 41 G N 0.458 109.242 108.800 -0.026 0.000 2.132 41 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.228 41 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.228 41 G C -0.121 174.739 174.900 -0.067 0.000 1.000 41 G CA 0.250 45.328 45.100 -0.037 0.000 0.693 41 G HN 0.575 nan 8.290 nan 0.000 0.515 42 L N 0.209 121.381 121.223 -0.085 0.000 2.452 42 L HA 0.292 4.632 4.340 -0.001 0.000 0.267 42 L C 1.292 178.128 176.870 -0.056 0.000 1.188 42 L CA -0.342 54.416 54.840 -0.136 0.000 0.821 42 L CB 0.424 42.373 42.059 -0.184 0.000 1.102 42 L HN 0.051 nan 8.230 nan 0.000 0.470 43 D N 0.659 121.020 120.400 -0.064 0.000 2.240 43 D HA 0.086 4.726 4.640 -0.001 0.000 0.206 43 D C -0.059 176.240 176.300 -0.001 0.000 0.963 43 D CA 1.003 54.989 54.000 -0.025 0.000 0.863 43 D CB 0.831 41.615 40.800 -0.027 0.000 0.973 43 D HN 0.155 nan 8.370 nan 0.000 0.501 44 V N 0.510 120.423 119.914 -0.002 0.000 2.932 44 V HA 0.374 4.494 4.120 -0.001 0.000 0.307 44 V C -1.356 174.783 176.094 0.076 0.000 1.147 44 V CA -0.985 61.322 62.300 0.012 0.000 0.951 44 V CB 2.969 34.742 31.823 -0.085 0.000 1.031 44 V HN -0.086 nan 8.190 nan 0.000 0.426 45 F N 1.748 121.694 119.950 -0.006 0.000 2.539 45 F HA 0.810 5.336 4.527 -0.001 0.000 0.318 45 F C 0.436 176.262 175.800 0.044 0.000 1.135 45 F CA -0.258 57.761 58.000 0.033 0.000 0.915 45 F CB 1.966 40.991 39.000 0.042 0.000 1.176 45 F HN 0.649 nan 8.300 nan 0.000 0.440 46 G N 6.021 114.919 108.800 0.164 0.000 2.420 46 G HA2 0.669 4.629 3.960 -0.001 0.000 0.331 46 G HA3 0.669 4.629 3.960 -0.001 0.000 0.331 46 G C -1.845 173.268 174.900 0.354 0.000 1.168 46 G CA -0.727 44.503 45.100 0.217 0.000 0.936 46 G HN 0.634 nan 8.290 nan 0.000 0.479 47 L N 1.493 122.919 121.223 0.338 0.000 2.381 47 L HA 0.603 4.942 4.340 -0.001 0.000 0.274 47 L C 0.683 177.746 176.870 0.322 0.000 0.988 47 L CA -0.974 54.078 54.840 0.353 0.000 0.824 47 L CB 2.261 44.491 42.059 0.285 0.000 1.263 47 L HN 0.664 nan 8.230 nan 0.000 0.410 48 G N 1.011 110.065 108.800 0.423 0.000 2.425 48 G HA2 0.362 4.321 3.960 -0.001 0.000 0.302 48 G HA3 0.362 4.321 3.960 -0.001 0.000 0.302 48 G C -0.909 174.037 174.900 0.076 0.000 1.159 48 G CA -0.292 44.974 45.100 0.276 0.000 0.865 48 G HN 0.652 nan 8.290 nan 0.000 0.515 49 E N 0.543 120.667 120.200 -0.127 0.000 2.200 49 E HA 0.301 4.650 4.350 -0.001 0.000 0.283 49 E C -0.729 175.529 176.600 -0.571 0.000 1.015 49 E CA -0.486 55.793 56.400 -0.202 0.000 0.819 49 E CB 0.398 30.046 29.700 -0.088 0.000 1.081 49 E HN 0.574 nan 8.360 nan 0.000 0.397 50 H N 2.678 121.531 119.070 -0.363 0.000 2.928 50 H HA 0.303 4.859 4.556 -0.001 0.000 0.371 50 H C -0.711 174.379 175.328 -0.397 0.000 1.186 50 H CA -0.786 55.056 56.048 -0.342 0.000 1.134 50 H CB 1.677 31.106 29.762 -0.554 0.000 1.824 50 H HN 0.593 nan 8.280 nan 0.000 0.554 51 H N 1.725 120.902 119.070 0.178 0.000 2.379 51 H HA 0.368 4.924 4.556 -0.001 0.000 0.229 51 H C -0.146 175.264 175.328 0.136 0.000 1.423 51 H CA -0.156 55.980 56.048 0.146 0.000 1.375 51 H CB 0.872 30.704 29.762 0.117 0.000 1.592 51 H HN 0.394 nan 8.280 nan 0.000 0.507 52 R N 0.703 121.341 120.500 0.229 0.000 2.680 52 R HA 0.197 4.537 4.340 -0.001 0.000 0.269 52 R C -1.990 174.369 176.300 0.099 0.000 1.026 52 R CA -1.518 54.685 56.100 0.172 0.000 0.889 52 R CB 2.230 32.675 30.300 0.241 0.000 1.241 52 R HN 0.077 nan 8.270 nan 0.000 0.463 53 P HA -0.132 nan 4.420 nan 0.000 0.222 53 P C 0.082 177.341 177.300 -0.069 0.000 1.147 53 P CA 1.257 64.349 63.100 -0.013 0.000 0.790 53 P CB 0.181 31.863 31.700 -0.030 0.000 0.780 54 D N -2.088 118.212 120.400 -0.166 0.000 2.336 54 D HA -0.020 4.619 4.640 -0.001 0.000 0.228 54 D C -0.361 175.616 176.300 -0.538 0.000 1.120 54 D CA -0.376 53.414 54.000 -0.349 0.000 0.839 54 D CB -0.662 39.864 40.800 -0.456 0.000 0.932 54 D HN 0.150 nan 8.370 nan 0.000 0.509 55 Y N -0.889 119.404 120.300 -0.012 0.000 2.457 55 Y HA 0.284 4.833 4.550 -0.001 0.000 0.343 55 Y C 0.570 176.479 175.900 0.015 0.000 0.994 55 Y CA -1.183 56.918 58.100 0.002 0.000 1.031 55 Y CB 2.450 40.906 38.460 -0.006 0.000 1.246 55 Y HN -0.222 nan 8.280 nan 0.000 0.449 56 V N 2.557 122.588 119.914 0.194 0.000 3.506 56 V HA 0.144 4.264 4.120 -0.001 0.000 0.263 56 V C -0.193 175.961 176.094 0.099 0.000 1.203 56 V CA 0.552 62.918 62.300 0.111 0.000 1.133 56 V CB 0.126 31.993 31.823 0.073 0.000 0.802 56 V HN 0.506 nan 8.190 nan 0.000 0.459 57 V N 2.165 122.155 119.914 0.128 0.000 2.270 57 V HA 0.273 4.393 4.120 -0.001 0.000 0.263 57 V C 1.242 177.341 176.094 0.008 0.000 1.066 57 V CA 0.694 63.044 62.300 0.082 0.000 0.857 57 V CB 0.582 32.480 31.823 0.124 0.000 1.099 57 V HN 0.584 nan 8.190 nan 0.000 0.476 58 S N 1.420 117.092 115.700 -0.046 0.000 2.517 58 S HA 0.114 4.583 4.470 -0.001 0.000 0.214 58 S C 0.927 175.496 174.600 -0.051 0.000 0.991 58 S CA 0.198 58.276 58.200 -0.203 0.000 0.906 58 S CB 0.386 63.464 63.200 -0.204 0.000 0.789 58 S HN 0.549 nan 8.310 nan 0.000 0.513 59 S N 2.552 118.259 115.700 0.011 0.000 2.259 59 S HA 0.455 4.925 4.470 -0.001 0.000 0.181 59 S C -2.139 172.471 174.600 0.017 0.000 1.589 59 S CA -1.439 56.781 58.200 0.033 0.000 1.234 59 S CB 1.066 64.288 63.200 0.036 0.000 1.119 59 S HN 0.096 nan 8.310 nan 0.000 0.458 60 P HA -0.141 nan 4.420 nan 0.000 0.215 60 P C 1.767 179.030 177.300 -0.061 0.000 1.153 60 P CA 1.455 64.596 63.100 0.068 0.000 0.853 60 P CB -0.208 31.603 31.700 0.184 0.000 0.788 61 S N -1.029 114.528 115.700 -0.239 0.000 2.383 61 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 61 S C 1.942 176.358 174.600 -0.307 0.000 1.030 61 S CA 2.068 59.907 58.200 -0.601 0.000 1.002 61 S CB -2.076 60.565 63.200 -0.931 0.000 0.829 61 S HN 0.150 nan 8.310 nan 0.000 0.467 62 T N 2.402 116.854 114.554 -0.169 0.000 2.708 62 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 62 T C 1.939 176.589 174.700 -0.082 0.000 1.037 62 T CA 1.527 63.565 62.100 -0.103 0.000 1.146 62 T CB -0.663 68.174 68.868 -0.051 0.000 0.865 62 T HN 0.323 nan 8.240 nan 0.000 0.435 63 V N 1.571 121.450 119.914 -0.059 0.000 2.427 63 V HA -0.078 4.041 4.120 -0.001 0.000 0.248 63 V C 2.476 178.534 176.094 -0.060 0.000 1.051 63 V CA 1.316 63.592 62.300 -0.041 0.000 1.048 63 V CB -0.772 31.049 31.823 -0.004 0.000 0.666 63 V HN 0.429 nan 8.190 nan 0.000 0.456 64 L N 0.206 121.384 121.223 -0.076 0.000 2.141 64 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 64 L C 2.750 179.567 176.870 -0.089 0.000 1.094 64 L CA 1.288 56.085 54.840 -0.072 0.000 0.763 64 L CB -0.818 41.202 42.059 -0.066 0.000 0.908 64 L HN 0.358 nan 8.230 nan 0.000 0.437 65 A N 0.365 123.115 122.820 -0.116 0.000 1.883 65 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 65 A C 2.562 180.105 177.584 -0.068 0.000 1.186 65 A CA 1.970 53.950 52.037 -0.095 0.000 0.624 65 A CB -0.718 18.221 19.000 -0.100 0.000 0.822 65 A HN 0.405 nan 8.150 nan 0.000 0.444 66 A N -0.277 122.504 122.820 -0.064 0.000 1.902 66 A HA 0.176 4.496 4.320 -0.001 0.000 0.217 66 A C 2.521 180.069 177.584 -0.060 0.000 1.181 66 A CA 2.097 54.101 52.037 -0.055 0.000 0.623 66 A CB -1.064 17.905 19.000 -0.050 0.000 0.818 66 A HN 1.126 nan 8.150 nan 0.000 0.443 67 A N -0.052 122.724 122.820 -0.073 0.000 1.940 67 A HA 0.112 4.432 4.320 -0.001 0.000 0.219 67 A C 2.489 180.036 177.584 -0.062 0.000 1.176 67 A CA 2.156 54.139 52.037 -0.088 0.000 0.631 67 A CB -1.013 17.918 19.000 -0.116 0.000 0.814 67 A HN 1.099 nan 8.150 nan 0.000 0.446 68 A N -0.110 122.680 122.820 -0.050 0.000 1.908 68 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 68 A C 2.134 179.700 177.584 -0.030 0.000 1.181 68 A CA 2.182 54.199 52.037 -0.034 0.000 0.627 68 A CB -1.116 17.863 19.000 -0.036 0.000 0.818 68 A HN 1.207 nan 8.150 nan 0.000 0.445 69 V N -3.815 116.078 119.914 -0.034 0.000 3.623 69 V HA 0.189 4.308 4.120 -0.001 0.000 0.271 69 V C 1.209 177.287 176.094 -0.026 0.000 1.248 69 V CA 1.471 63.755 62.300 -0.027 0.000 1.156 69 V CB -0.451 31.356 31.823 -0.026 0.000 0.870 69 V HN 0.450 nan 8.190 nan 0.000 0.453 70 K N 1.390 121.770 120.400 -0.033 0.000 2.358 70 K HA 0.245 4.564 4.320 -0.001 0.000 0.200 70 K C 0.607 177.189 176.600 -0.029 0.000 1.030 70 K CA 0.682 56.950 56.287 -0.032 0.000 1.097 70 K CB 0.794 33.269 32.500 -0.042 0.000 0.862 70 K HN 0.742 nan 8.250 nan 0.000 0.534 71 T N -2.560 111.978 114.554 -0.027 0.000 2.901 71 T HA 0.404 4.754 4.350 -0.001 0.000 0.293 71 T C 0.215 174.909 174.700 -0.010 0.000 1.084 71 T CA -0.937 61.151 62.100 -0.020 0.000 1.008 71 T CB 2.166 71.018 68.868 -0.026 0.000 1.170 71 T HN -0.130 nan 8.240 nan 0.000 0.509 72 K N -0.037 120.361 120.400 -0.004 0.000 2.474 72 K HA 0.288 4.608 4.320 -0.001 0.000 0.204 72 K C 1.339 177.942 176.600 0.005 0.000 1.220 72 K CA -0.049 56.238 56.287 -0.000 0.000 0.966 72 K CB 0.305 32.805 32.500 -0.000 0.000 1.049 72 K HN 0.503 nan 8.250 nan 0.000 0.554 73 N N 0.594 119.298 118.700 0.007 0.000 2.663 73 N HA 0.148 4.887 4.740 -0.001 0.000 0.250 73 N C -0.016 175.505 175.510 0.019 0.000 1.043 73 N CA -0.348 52.709 53.050 0.011 0.000 0.929 73 N CB 0.571 39.062 38.487 0.008 0.000 1.665 73 N HN -0.021 nan 8.380 nan 0.000 0.484 74 I N 2.522 123.107 120.570 0.024 0.000 2.845 74 I HA -0.075 4.094 4.170 -0.001 0.000 0.296 74 I C 0.040 176.186 176.117 0.049 0.000 1.216 74 I CA 0.004 61.329 61.300 0.041 0.000 1.438 74 I CB 0.437 38.477 38.000 0.066 0.000 1.342 74 I HN 0.252 nan 8.210 nan 0.000 0.577 75 R N 7.151 127.682 120.500 0.052 0.000 2.539 75 R HA 0.497 4.837 4.340 -0.001 0.000 0.275 75 R C -1.114 175.236 176.300 0.083 0.000 1.077 75 R CA -0.512 55.621 56.100 0.056 0.000 1.097 75 R CB 0.666 30.991 30.300 0.042 0.000 1.018 75 R HN 0.568 nan 8.270 nan 0.000 0.483 76 L N 1.441 122.718 121.223 0.090 0.000 2.343 76 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 76 L C -0.122 176.843 176.870 0.158 0.000 0.996 76 L CA -0.414 54.500 54.840 0.124 0.000 0.831 76 L CB 2.070 44.182 42.059 0.088 0.000 1.232 76 L HN 0.600 nan 8.230 nan 0.000 0.413 77 T N 0.816 115.471 114.554 0.167 0.000 2.906 77 T HA 0.511 4.861 4.350 -0.001 0.000 0.295 77 T C -0.091 174.744 174.700 0.224 0.000 1.061 77 T CA -0.456 61.736 62.100 0.154 0.000 1.000 77 T CB 1.571 70.425 68.868 -0.024 0.000 1.103 77 T HN 0.615 nan 8.240 nan 0.000 0.486 78 S N 1.848 117.704 115.700 0.260 0.000 2.593 78 S HA 0.643 5.112 4.470 -0.001 0.000 0.269 78 S C 0.256 174.905 174.600 0.083 0.000 1.334 78 S CA -0.223 58.110 58.200 0.221 0.000 1.015 78 S CB 1.049 64.386 63.200 0.229 0.000 0.912 78 S HN 1.376 nan 8.310 nan 0.000 0.541 79 A N 0.684 123.575 122.820 0.118 0.000 3.411 79 A HA 0.528 4.848 4.320 -0.001 0.000 0.238 79 A C -0.291 177.416 177.584 0.206 0.000 1.140 79 A CA -0.222 51.854 52.037 0.066 0.000 0.980 79 A CB -0.287 18.716 19.000 0.005 0.000 1.371 79 A HN 1.781 nan 8.150 nan 0.000 0.700 80 V N -2.692 117.276 119.914 0.090 0.000 3.126 80 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 80 V C 0.000 176.113 176.094 0.031 0.000 1.138 80 V CA -0.845 61.474 62.300 0.031 0.000 1.034 80 V CB 1.759 33.588 31.823 0.010 0.000 1.075 80 V HN 0.345 nan 8.190 nan 0.000 0.442 81 S N 1.233 116.957 115.700 0.040 0.000 2.474 81 S HA 0.405 4.874 4.470 -0.001 0.000 0.276 81 S C 0.011 174.655 174.600 0.073 0.000 1.227 81 S CA -0.367 57.869 58.200 0.061 0.000 1.050 81 S CB 0.971 64.176 63.200 0.009 0.000 0.939 81 S HN 0.745 nan 8.310 nan 0.000 0.490 82 V N 6.266 126.230 119.914 0.083 0.000 2.149 82 V HA 0.040 4.160 4.120 -0.001 0.000 0.245 82 V C 1.318 177.497 176.094 0.143 0.000 1.349 82 V CA -0.030 62.356 62.300 0.144 0.000 1.289 82 V CB -0.289 31.641 31.823 0.178 0.000 1.401 82 V HN 0.768 nan 8.190 nan 0.000 0.501 83 L N 4.499 125.812 121.223 0.151 0.000 2.083 83 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 83 L C 2.651 179.521 176.870 0.001 0.000 1.083 83 L CA 2.447 57.319 54.840 0.052 0.000 0.752 83 L CB -0.385 41.673 42.059 -0.001 0.000 0.899 83 L HN 0.717 nan 8.230 nan 0.000 0.433 84 S N -1.650 114.083 115.700 0.055 0.000 2.440 84 S HA -0.131 4.339 4.470 -0.001 0.000 0.238 84 S C 1.602 176.100 174.600 -0.170 0.000 1.010 84 S CA 1.055 59.167 58.200 -0.147 0.000 0.972 84 S CB -0.880 62.038 63.200 -0.469 0.000 0.774 84 S HN 0.645 nan 8.310 nan 0.000 0.501 85 S N -0.427 115.290 115.700 0.029 0.000 2.568 85 S HA 0.354 4.824 4.470 -0.001 0.000 0.232 85 S C -0.178 174.373 174.600 -0.083 0.000 0.975 85 S CA -0.618 57.600 58.200 0.031 0.000 0.949 85 S CB 0.058 63.402 63.200 0.241 0.000 0.829 85 S HN 0.424 nan 8.310 nan 0.000 0.479 86 D N 1.256 121.607 120.400 -0.081 0.000 2.497 86 D HA 0.380 5.019 4.640 -0.001 0.000 0.243 86 D C -1.650 174.656 176.300 0.010 0.000 1.039 86 D CA -0.437 53.507 54.000 -0.094 0.000 1.052 86 D CB 2.058 42.809 40.800 -0.081 0.000 1.344 86 D HN 0.016 nan 8.370 nan 0.000 0.553 87 D N 0.302 120.724 120.400 0.035 0.000 2.317 87 D HA 0.269 4.909 4.640 -0.001 0.000 0.234 87 D C -1.829 174.484 176.300 0.023 0.000 1.112 87 D CA -2.069 51.988 54.000 0.095 0.000 0.840 87 D CB 1.887 42.760 40.800 0.121 0.000 1.078 87 D HN -0.046 nan 8.370 nan 0.000 0.486 88 P HA -0.142 nan 4.420 nan 0.000 0.218 88 P C 1.593 178.851 177.300 -0.070 0.000 1.148 88 P CA 0.483 63.490 63.100 -0.155 0.000 0.822 88 P CB 0.375 31.850 31.700 -0.375 0.000 0.784 89 V N 0.430 120.307 119.914 -0.061 0.000 2.255 89 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 89 V C 2.616 178.773 176.094 0.106 0.000 1.051 89 V CA 1.825 64.137 62.300 0.020 0.000 1.018 89 V CB -0.940 30.901 31.823 0.030 0.000 0.641 89 V HN 0.065 nan 8.190 nan 0.000 0.445 90 R N -0.074 120.480 120.500 0.091 0.000 2.081 90 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 90 R C 2.272 178.646 176.300 0.124 0.000 1.131 90 R CA 1.257 57.413 56.100 0.095 0.000 0.960 90 R CB -1.190 29.156 30.300 0.076 0.000 0.856 90 R HN 0.464 nan 8.270 nan 0.000 0.436 91 V N 1.154 121.153 119.914 0.142 0.000 2.287 91 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 91 V C 2.156 178.431 176.094 0.302 0.000 1.053 91 V CA 1.857 64.298 62.300 0.235 0.000 1.027 91 V CB -0.665 31.246 31.823 0.147 0.000 0.646 91 V HN 0.118 nan 8.190 nan 0.000 0.447 92 F N 0.792 120.782 119.950 0.065 0.000 2.134 92 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 92 F C 2.536 178.385 175.800 0.082 0.000 1.097 92 F CA 2.008 60.038 58.000 0.050 0.000 1.264 92 F CB -0.323 38.651 39.000 -0.043 0.000 1.001 92 F HN 0.171 nan 8.300 nan 0.000 0.479 93 Q N -0.334 119.519 119.800 0.087 0.000 2.084 93 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 93 Q C 2.218 178.179 176.000 -0.066 0.000 0.978 93 Q CA 1.928 57.722 55.803 -0.014 0.000 0.844 93 Q CB -0.308 28.471 28.738 0.068 0.000 0.898 93 Q HN 0.577 nan 8.270 nan 0.000 0.426 94 Q N -0.282 119.507 119.800 -0.018 0.000 2.050 94 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 94 Q C 1.708 177.580 176.000 -0.213 0.000 0.980 94 Q CA 1.384 57.120 55.803 -0.112 0.000 0.840 94 Q CB -0.070 28.592 28.738 -0.126 0.000 0.898 94 Q HN 0.317 nan 8.270 nan 0.000 0.424 95 F N -0.243 119.631 119.950 -0.126 0.000 2.325 95 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 95 F C 2.642 178.315 175.800 -0.213 0.000 1.090 95 F CA 0.898 58.818 58.000 -0.133 0.000 1.392 95 F CB -0.199 38.743 39.000 -0.097 0.000 1.053 95 F HN 0.023 nan 8.300 nan 0.000 0.521 96 S N -0.521 115.045 115.700 -0.224 0.000 2.382 96 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 96 S C 2.149 176.659 174.600 -0.149 0.000 1.027 96 S CA 2.034 60.052 58.200 -0.304 0.000 0.991 96 S CB -0.473 62.400 63.200 -0.546 0.000 0.823 96 S HN 0.350 nan 8.310 nan 0.000 0.469 97 T N 1.593 116.069 114.554 -0.130 0.000 2.746 97 T HA -0.052 4.298 4.350 -0.001 0.000 0.267 97 T C 1.825 176.474 174.700 -0.086 0.000 1.039 97 T CA 1.489 63.535 62.100 -0.090 0.000 1.142 97 T CB -0.467 68.350 68.868 -0.084 0.000 0.866 97 T HN 0.271 nan 8.240 nan 0.000 0.444 98 V N 1.681 121.526 119.914 -0.114 0.000 2.343 98 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 98 V C 2.387 178.458 176.094 -0.039 0.000 1.051 98 V CA 1.869 64.112 62.300 -0.095 0.000 1.036 98 V CB -0.633 31.103 31.823 -0.145 0.000 0.654 98 V HN 0.442 nan 8.190 nan 0.000 0.451 99 D N 0.007 120.392 120.400 -0.025 0.000 2.104 99 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 99 D C 2.054 178.347 176.300 -0.012 0.000 0.994 99 D CA 1.449 55.446 54.000 -0.006 0.000 0.830 99 D CB -0.152 40.639 40.800 -0.014 0.000 0.959 99 D HN 0.368 nan 8.370 nan 0.000 0.452 100 L N -0.276 120.931 121.223 -0.026 0.000 2.027 100 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 100 L C 2.572 179.433 176.870 -0.015 0.000 1.074 100 L CA 0.616 55.446 54.840 -0.016 0.000 0.745 100 L CB -0.421 41.628 42.059 -0.018 0.000 0.898 100 L HN 0.149 nan 8.230 nan 0.000 0.433 101 L N -0.303 120.905 121.223 -0.024 0.000 2.131 101 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 101 L C 2.458 179.318 176.870 -0.017 0.000 1.092 101 L CA 1.493 56.319 54.840 -0.024 0.000 0.759 101 L CB -0.431 41.607 42.059 -0.036 0.000 0.903 101 L HN 0.378 nan 8.230 nan 0.000 0.435 102 S N -1.631 114.061 115.700 -0.013 0.000 2.577 102 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 102 S C 0.865 175.468 174.600 0.004 0.000 0.962 102 S CA 0.047 58.245 58.200 -0.004 0.000 0.921 102 S CB -0.298 62.904 63.200 0.003 0.000 0.789 102 S HN 0.522 nan 8.310 nan 0.000 0.497 103 N N 1.416 120.118 118.700 0.003 0.000 2.738 103 N HA -0.156 4.583 4.740 -0.001 0.000 0.249 103 N C 0.629 176.148 175.510 0.015 0.000 1.047 103 N CA 1.201 54.255 53.050 0.008 0.000 0.707 103 N CB -1.697 36.794 38.487 0.007 0.000 0.937 103 N HN 1.351 nan 8.380 nan 0.000 0.545 104 G N -0.536 108.275 108.800 0.017 0.000 2.142 104 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.225 104 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.225 104 G C 0.591 175.513 174.900 0.036 0.000 1.015 104 G CA 0.315 45.431 45.100 0.026 0.000 0.716 104 G HN 0.611 nan 8.290 nan 0.000 0.508 105 R N -0.410 120.113 120.500 0.038 0.000 2.472 105 R HA 0.534 4.873 4.340 -0.001 0.000 0.279 105 R C 1.290 177.631 176.300 0.069 0.000 0.953 105 R CA 0.489 56.617 56.100 0.048 0.000 1.088 105 R CB 0.723 31.045 30.300 0.037 0.000 1.197 105 R HN 0.544 nan 8.270 nan 0.000 0.536 106 A N 1.520 124.388 122.820 0.081 0.000 2.302 106 A HA 0.394 4.714 4.320 -0.001 0.000 0.285 106 A C -0.318 177.349 177.584 0.138 0.000 1.105 106 A CA -0.075 52.044 52.037 0.136 0.000 0.816 106 A CB 0.584 19.686 19.000 0.169 0.000 1.067 106 A HN 0.170 nan 8.150 nan 0.000 0.489 107 E N 0.316 120.611 120.200 0.159 0.000 2.413 107 E HA 0.578 4.927 4.350 -0.001 0.000 0.277 107 E C -1.233 175.322 176.600 -0.075 0.000 0.958 107 E CA -0.560 55.888 56.400 0.080 0.000 0.779 107 E CB 2.005 31.757 29.700 0.087 0.000 1.278 107 E HN 0.591 nan 8.360 nan 0.000 0.456 111 G N 0.064 108.980 108.800 0.193 0.000 2.548 111 G HA2 0.510 4.470 3.960 -0.001 0.000 0.301 111 G HA3 0.510 4.470 3.960 -0.001 0.000 0.301 111 G C 0.296 175.189 174.900 -0.012 0.000 1.349 111 G CA 0.118 45.229 45.100 0.019 0.000 0.792 111 G HN 0.964 nan 8.290 nan 0.000 0.481 112 R N -0.508 119.914 120.500 -0.129 0.000 2.092 112 R HA 0.150 4.489 4.340 -0.001 0.000 0.231 112 R C 1.942 178.234 176.300 -0.014 0.000 1.119 112 R CA 2.038 58.056 56.100 -0.136 0.000 0.970 112 R CB -0.862 29.194 30.300 -0.407 0.000 0.864 112 R HN 1.500 nan 8.270 nan 0.000 0.440 113 G N -0.013 108.761 108.800 -0.044 0.000 2.661 113 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.327 113 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.327 113 G C 0.134 175.014 174.900 -0.034 0.000 1.320 113 G CA 0.895 45.948 45.100 -0.079 0.000 0.997 113 G HN 0.607 nan 8.290 nan 0.000 0.543 114 S N -0.289 115.364 115.700 -0.078 0.000 2.738 114 S HA 0.484 4.953 4.470 -0.001 0.000 0.227 114 S C 1.015 175.692 174.600 0.128 0.000 1.311 114 S CA 0.618 58.834 58.200 0.027 0.000 1.249 114 S CB 0.212 63.421 63.200 0.014 0.000 1.030 114 S HN 0.892 nan 8.310 nan 0.000 0.512 115 F N 1.959 121.936 119.950 0.046 0.000 2.134 115 F HA 0.012 4.539 4.527 -0.001 0.000 0.299 115 F C 1.626 177.593 175.800 0.279 0.000 1.097 115 F CA 1.430 59.526 58.000 0.161 0.000 1.264 115 F CB -0.123 38.958 39.000 0.135 0.000 1.001 115 F HN 0.496 nan 8.300 nan 0.000 0.479 116 I N -0.051 120.705 120.570 0.311 0.000 2.394 116 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 116 I C 2.092 178.322 176.117 0.189 0.000 1.136 116 I CA 1.581 63.085 61.300 0.340 0.000 1.425 116 I CB -0.323 37.817 38.000 0.232 0.000 1.079 116 I HN 0.205 nan 8.210 nan 0.000 0.425 117 E N -0.310 119.936 120.200 0.077 0.000 2.122 117 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 117 E C 2.202 178.734 176.600 -0.113 0.000 0.977 117 E CA 1.268 57.663 56.400 -0.008 0.000 0.820 117 E CB 0.077 29.809 29.700 0.054 0.000 0.770 117 E HN 0.479 nan 8.360 nan 0.000 0.462 118 S N 0.678 116.331 115.700 -0.079 0.000 2.421 118 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 118 S C 2.266 176.726 174.600 -0.235 0.000 1.035 118 S CA 0.660 58.797 58.200 -0.105 0.000 0.953 118 S CB -0.454 62.775 63.200 0.049 0.000 0.810 118 S HN 0.429 nan 8.310 nan 0.000 0.497 119 Y N 1.775 121.878 120.300 -0.328 0.000 2.219 119 Y HA 0.014 4.564 4.550 -0.001 0.000 0.283 119 Y C -1.059 174.773 175.900 -0.114 0.000 1.191 119 Y CA 1.427 59.326 58.100 -0.335 0.000 1.199 119 Y CB -2.418 35.489 38.460 -0.922 0.000 0.972 119 Y HN 0.316 nan 8.280 nan 0.000 0.527 120 P HA -0.185 nan 4.420 nan 0.000 0.219 120 P C 1.723 178.829 177.300 -0.323 0.000 1.146 120 P CA 1.304 64.128 63.100 -0.461 0.000 0.808 120 P CB -0.083 31.304 31.700 -0.521 0.000 0.779 121 L N -1.984 118.987 121.223 -0.420 0.000 2.201 121 L HA 0.011 4.351 4.340 -0.001 0.000 0.212 121 L C 1.328 177.723 176.870 -0.791 0.000 1.105 121 L CA 1.824 56.273 54.840 -0.650 0.000 0.775 121 L CB -1.046 40.462 42.059 -0.918 0.000 0.913 121 L HN -0.131 nan 8.230 nan 0.000 0.440 122 F N -0.427 119.457 119.950 -0.111 0.000 2.653 122 F HA 0.474 5.000 4.527 -0.001 0.000 0.304 122 F C 1.744 177.343 175.800 -0.336 0.000 1.092 122 F CA 0.140 58.074 58.000 -0.109 0.000 1.279 122 F CB -0.158 38.899 39.000 0.096 0.000 1.044 122 F HN 0.094 nan 8.300 nan 0.000 0.564 123 G N -0.460 108.253 108.800 -0.145 0.000 2.136 123 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.242 123 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.242 123 G C -0.084 174.712 174.900 -0.173 0.000 0.989 123 G CA -0.325 44.663 45.100 -0.186 0.000 0.682 123 G HN 0.282 nan 8.290 nan 0.000 0.522 124 Y N 0.268 120.717 120.300 0.249 0.000 2.392 124 Y HA 0.617 5.167 4.550 -0.001 0.000 0.323 124 Y C 0.698 176.757 175.900 0.265 0.000 1.291 124 Y CA -1.041 57.217 58.100 0.264 0.000 1.345 124 Y CB 0.737 39.389 38.460 0.320 0.000 1.320 124 Y HN 0.098 nan 8.280 nan 0.000 0.518 125 D N 1.062 121.648 120.400 0.310 0.000 2.192 125 D HA 0.090 4.729 4.640 -0.001 0.000 0.246 125 D C 0.809 177.034 176.300 -0.125 0.000 1.042 125 D CA -0.284 53.776 54.000 0.099 0.000 0.847 125 D CB 1.714 42.586 40.800 0.119 0.000 1.186 125 D HN 0.721 nan 8.370 nan 0.000 0.461 126 L N 3.715 124.644 121.223 -0.489 0.000 2.081 126 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 126 L C 1.483 178.347 176.870 -0.009 0.000 1.080 126 L CA 1.445 56.056 54.840 -0.381 0.000 0.754 126 L CB 0.074 41.951 42.059 -0.303 0.000 0.893 126 L HN 0.433 nan 8.230 nan 0.000 0.433 127 E N -0.184 120.017 120.200 0.003 0.000 2.511 127 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 127 E C 0.634 177.261 176.600 0.044 0.000 1.066 127 E CA 0.386 56.806 56.400 0.033 0.000 0.871 127 E CB -0.032 29.687 29.700 0.033 0.000 0.863 127 E HN 0.631 nan 8.360 nan 0.000 0.520 128 D N -0.477 119.959 120.400 0.060 0.000 2.339 128 D HA -0.046 4.594 4.640 -0.001 0.000 0.217 128 D C 1.320 177.591 176.300 -0.048 0.000 1.050 128 D CA -0.082 53.943 54.000 0.042 0.000 0.856 128 D CB -0.146 40.713 40.800 0.099 0.000 0.922 128 D HN 0.220 nan 8.370 nan 0.000 0.518 129 Y N 2.083 122.268 120.300 -0.192 0.000 2.069 129 Y HA -0.307 4.243 4.550 -0.001 0.000 0.278 129 Y C 1.577 177.324 175.900 -0.255 0.000 1.175 129 Y CA 1.952 59.775 58.100 -0.462 0.000 1.134 129 Y CB 0.059 38.124 38.460 -0.659 0.000 0.965 129 Y HN -0.137 nan 8.280 nan 0.000 0.498 130 D N -0.648 119.697 120.400 -0.091 0.000 2.097 130 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 130 D C 2.374 178.617 176.300 -0.094 0.000 0.989 130 D CA 1.831 55.803 54.000 -0.048 0.000 0.827 130 D CB -0.501 40.325 40.800 0.043 0.000 0.966 130 D HN 0.330 nan 8.370 nan 0.000 0.456 131 V N 0.781 120.648 119.914 -0.079 0.000 2.453 131 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 131 V C 2.598 178.637 176.094 -0.092 0.000 1.048 131 V CA 0.898 63.168 62.300 -0.051 0.000 1.049 131 V CB -0.413 31.403 31.823 -0.011 0.000 0.672 131 V HN 0.172 nan 8.190 nan 0.000 0.457 132 L N -1.219 119.897 121.223 -0.179 0.000 2.042 132 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 132 L C 2.364 179.070 176.870 -0.274 0.000 1.076 132 L CA 1.909 56.607 54.840 -0.237 0.000 0.749 132 L CB -0.576 41.256 42.059 -0.379 0.000 0.893 132 L HN 0.331 nan 8.230 nan 0.000 0.432 133 F N 0.405 120.014 119.950 -0.569 0.000 2.146 133 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 133 F C 2.425 178.066 175.800 -0.265 0.000 1.096 133 F CA 1.092 58.791 58.000 -0.501 0.000 1.275 133 F CB -0.327 38.261 39.000 -0.685 0.000 1.008 133 F HN -0.009 nan 8.300 nan 0.000 0.480 134 A N 0.048 122.795 122.820 -0.122 0.000 1.877 134 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 134 A C 2.175 179.681 177.584 -0.132 0.000 1.186 134 A CA 1.981 53.950 52.037 -0.113 0.000 0.620 134 A CB -0.899 18.091 19.000 -0.017 0.000 0.822 134 A HN 0.522 nan 8.150 nan 0.000 0.443 135 E N -0.425 119.738 120.200 -0.062 0.000 2.072 135 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 135 E C 2.089 178.628 176.600 -0.102 0.000 0.985 135 E CA 1.231 57.687 56.400 0.094 0.000 0.801 135 E CB -0.129 29.710 29.700 0.231 0.000 0.750 135 E HN 0.578 nan 8.360 nan 0.000 0.452 136 K N 0.453 120.692 120.400 -0.269 0.000 2.155 136 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 136 K C 2.142 178.458 176.600 -0.475 0.000 1.052 136 K CA 0.415 56.448 56.287 -0.423 0.000 0.948 136 K CB -0.039 32.255 32.500 -0.343 0.000 0.728 136 K HN 0.007 nan 8.250 nan 0.000 0.448 137 L N 1.846 122.748 121.223 -0.535 0.000 2.027 137 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 137 L C 1.777 178.439 176.870 -0.346 0.000 1.074 137 L CA 1.980 56.503 54.840 -0.528 0.000 0.745 137 L CB -0.574 41.044 42.059 -0.736 0.000 0.898 137 L HN 0.111 nan 8.230 nan 0.000 0.433 138 D N -1.036 119.221 120.400 -0.238 0.000 2.104 138 D HA -0.255 4.385 4.640 -0.001 0.000 0.194 138 D C 2.158 178.338 176.300 -0.201 0.000 0.994 138 D CA 1.598 55.541 54.000 -0.095 0.000 0.830 138 D CB -0.168 40.702 40.800 0.117 0.000 0.959 138 D HN 0.289 nan 8.370 nan 0.000 0.452 139 L N 0.115 121.031 121.223 -0.513 0.000 2.012 139 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 139 L C 2.152 178.666 176.870 -0.593 0.000 1.073 139 L CA 1.523 55.788 54.840 -0.958 0.000 0.748 139 L CB -1.118 39.972 42.059 -1.614 0.000 0.891 139 L HN 0.244 nan 8.230 nan 0.000 0.431 140 L N -0.722 120.214 121.223 -0.478 0.000 2.043 140 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 140 L C 2.343 179.025 176.870 -0.313 0.000 1.075 140 L CA 1.957 56.585 54.840 -0.352 0.000 0.752 140 L CB -0.679 41.220 42.059 -0.266 0.000 0.891 140 L HN 0.342 nan 8.230 nan 0.000 0.432 141 L N -1.094 119.973 121.223 -0.261 0.000 2.093 141 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 141 L C 2.643 179.390 176.870 -0.205 0.000 1.085 141 L CA 0.982 55.706 54.840 -0.194 0.000 0.755 141 L CB -0.919 41.053 42.059 -0.145 0.000 0.904 141 L HN 0.359 nan 8.230 nan 0.000 0.435 142 A N 0.362 123.051 122.820 -0.219 0.000 1.902 142 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 142 A C 2.259 179.671 177.584 -0.287 0.000 1.181 142 A CA 1.441 53.367 52.037 -0.185 0.000 0.623 142 A CB -0.679 18.252 19.000 -0.116 0.000 0.818 142 A HN 0.354 nan 8.150 nan 0.000 0.443 143 L N -0.492 120.458 121.223 -0.456 0.000 2.046 143 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 143 L C 2.791 179.136 176.870 -0.875 0.000 1.077 143 L CA 1.835 56.240 54.840 -0.726 0.000 0.747 143 L CB -0.479 40.978 42.059 -1.003 0.000 0.896 143 L HN 0.613 nan 8.230 nan 0.000 0.432 144 R N 0.248 120.353 120.500 -0.657 0.000 2.236 144 R HA -0.141 4.199 4.340 -0.001 0.000 0.208 144 R C 1.880 178.105 176.300 -0.125 0.000 1.036 144 R CA 1.135 57.056 56.100 -0.298 0.000 1.001 144 R CB -0.320 29.986 30.300 0.009 0.000 0.896 144 R HN 0.383 nan 8.270 nan 0.000 0.464 145 E N 1.415 121.519 120.200 -0.160 0.000 2.047 145 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 145 E C 0.160 176.718 176.600 -0.070 0.000 0.987 145 E CA 1.358 57.704 56.400 -0.091 0.000 0.799 145 E CB 0.251 29.897 29.700 -0.091 0.000 0.752 145 E HN 0.628 nan 8.360 nan 0.000 0.449 146 Q N -1.716 118.022 119.800 -0.103 0.000 2.534 146 Q HA 0.162 4.501 4.340 -0.001 0.000 0.290 146 Q C 0.304 176.245 176.000 -0.098 0.000 0.991 146 Q CA -0.641 55.121 55.803 -0.068 0.000 0.783 146 Q CB 1.055 29.763 28.738 -0.051 0.000 1.470 146 Q HN 0.031 nan 8.270 nan 0.000 0.406 147 E N 0.571 120.737 120.200 -0.057 0.000 2.047 147 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 147 E C -0.322 176.192 176.600 -0.145 0.000 0.987 147 E CA 1.222 57.567 56.400 -0.091 0.000 0.799 147 E CB 0.406 30.111 29.700 0.007 0.000 0.752 147 E HN 0.412 nan 8.360 nan 0.000 0.449 148 V N 2.828 122.699 119.914 -0.072 0.000 2.384 148 V HA 0.276 4.395 4.120 -0.001 0.000 0.287 148 V C -0.017 176.047 176.094 -0.049 0.000 1.020 148 V CA -0.631 61.638 62.300 -0.051 0.000 0.850 148 V CB 1.342 33.169 31.823 0.006 0.000 0.987 148 V HN 0.236 nan 8.190 nan 0.000 0.436 149 V N 2.013 121.897 119.914 -0.051 0.000 2.864 149 V HA 0.822 4.942 4.120 -0.001 0.000 0.314 149 V C -0.283 175.827 176.094 0.026 0.000 1.073 149 V CA -0.369 61.916 62.300 -0.025 0.000 0.956 149 V CB 2.240 34.026 31.823 -0.060 0.000 1.023 149 V HN 0.717 nan 8.190 nan 0.000 0.435 150 T N 4.108 118.694 114.554 0.053 0.000 2.809 150 T HA 0.596 4.946 4.350 -0.001 0.000 0.284 150 T C -1.388 173.395 174.700 0.138 0.000 0.992 150 T CA 0.028 62.173 62.100 0.076 0.000 0.957 150 T CB 0.896 69.782 68.868 0.031 0.000 0.942 150 T HN 0.957 nan 8.240 nan 0.000 0.439 151 W N 3.199 124.473 121.300 -0.043 0.000 3.256 151 W HA 0.607 5.266 4.660 -0.001 0.000 0.324 151 W C -0.961 175.544 176.519 -0.023 0.000 1.196 151 W CA -0.506 56.808 57.345 -0.052 0.000 1.206 151 W CB 1.446 30.853 29.460 -0.088 0.000 1.385 151 W HN 0.687 nan 8.180 nan 0.000 0.522 152 S N 3.562 118.721 115.700 -0.901 0.000 2.579 152 S HA 0.973 5.442 4.470 -0.001 0.000 0.272 152 S C -0.693 172.997 174.600 -1.517 0.000 1.141 152 S CA -0.235 57.449 58.200 -0.861 0.000 0.843 152 S CB 1.918 64.908 63.200 -0.350 0.000 1.122 152 S HN 1.261 nan 8.310 nan 0.000 0.468 153 G N -0.054 108.203 108.800 -0.904 0.000 2.753 153 G HA2 0.567 4.527 3.960 -0.001 0.000 0.303 153 G HA3 0.567 4.527 3.960 -0.001 0.000 0.303 153 G C 0.198 175.025 174.900 -0.122 0.000 1.242 153 G CA 0.190 44.974 45.100 -0.527 0.000 0.810 153 G HN 1.406 nan 8.290 nan 0.000 0.515 154 T N -2.859 111.704 114.554 0.016 0.000 2.971 154 T HA 0.280 4.629 4.350 -0.001 0.000 0.252 154 T C 0.930 175.701 174.700 0.118 0.000 1.022 154 T CA 0.477 62.606 62.100 0.048 0.000 0.980 154 T CB 0.335 69.218 68.868 0.024 0.000 1.044 154 T HN 0.198 nan 8.240 nan 0.000 0.501 155 K N 1.055 121.571 120.400 0.194 0.000 2.469 155 K HA 0.294 4.613 4.320 -0.001 0.000 0.204 155 K C -0.441 176.342 176.600 0.304 0.000 1.047 155 K CA -0.225 56.192 56.287 0.216 0.000 1.072 155 K CB 0.384 32.984 32.500 0.167 0.000 0.863 155 K HN 0.554 nan 8.250 nan 0.000 0.530 156 H N 0.374 119.593 119.070 0.248 0.000 3.038 156 H HA 0.298 4.853 4.556 -0.001 0.000 0.362 156 H C -2.850 172.653 175.328 0.291 0.000 1.167 156 H CA -1.535 54.657 56.048 0.241 0.000 1.197 156 H CB 2.347 32.206 29.762 0.162 0.000 1.840 156 H HN -0.202 nan 8.280 nan 0.000 0.540 157 P HA 0.165 nan 4.420 nan 0.000 0.268 157 P C -0.727 176.797 177.300 0.373 0.000 1.208 157 P CA -0.224 62.940 63.100 0.108 0.000 0.777 157 P CB 0.418 32.089 31.700 -0.049 0.000 0.875 158 A N 2.532 125.502 122.820 0.251 0.000 2.425 158 A HA 0.363 4.682 4.320 -0.001 0.000 0.242 158 A C 0.040 177.774 177.584 0.251 0.000 1.077 158 A CA -0.055 52.136 52.037 0.257 0.000 0.781 158 A CB -0.419 18.643 19.000 0.104 0.000 1.020 158 A HN 0.496 nan 8.150 nan 0.000 0.494 159 I N 2.028 122.761 120.570 0.272 0.000 2.418 159 I HA 0.220 4.390 4.170 -0.001 0.000 0.287 159 I C -0.558 175.632 176.117 0.122 0.000 1.008 159 I CA -0.484 60.922 61.300 0.177 0.000 1.104 159 I CB 1.708 39.806 38.000 0.164 0.000 1.264 159 I HN 0.539 nan 8.210 nan 0.000 0.438 160 N N 6.055 124.804 118.700 0.082 0.000 2.955 160 N HA 0.239 4.978 4.740 -0.001 0.000 0.242 160 N C 0.571 176.108 175.510 0.045 0.000 1.123 160 N CA -0.025 53.058 53.050 0.055 0.000 0.949 160 N CB 1.511 40.023 38.487 0.043 0.000 1.214 160 N HN 0.995 nan 8.380 nan 0.000 0.504 161 G N 1.884 110.709 108.800 0.042 0.000 2.298 161 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.287 161 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.287 161 G C -0.250 174.672 174.900 0.037 0.000 1.075 161 G CA -0.240 44.879 45.100 0.032 0.000 0.960 161 G HN 0.328 nan 8.290 nan 0.000 0.502 162 R N -0.272 120.247 120.500 0.032 0.000 2.589 162 R HA 0.691 5.030 4.340 -0.001 0.000 0.293 162 R C 0.750 177.047 176.300 -0.005 0.000 0.963 162 R CA -0.315 55.808 56.100 0.038 0.000 0.905 162 R CB 1.286 31.612 30.300 0.044 0.000 1.144 162 R HN 0.502 nan 8.270 nan 0.000 0.459 163 G N 0.485 109.301 108.800 0.027 0.000 2.444 163 G HA2 0.402 4.361 3.960 -0.001 0.000 0.268 163 G HA3 0.402 4.361 3.960 -0.001 0.000 0.268 163 G C -0.707 173.928 174.900 -0.441 0.000 1.203 163 G CA -0.326 44.665 45.100 -0.182 0.000 0.835 163 G HN 0.251 nan 8.290 nan 0.000 0.543 164 V N 2.397 121.878 119.914 -0.722 0.000 2.444 164 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 164 V C -1.069 174.656 176.094 -0.615 0.000 1.022 164 V CA -0.628 61.402 62.300 -0.450 0.000 0.850 164 V CB 0.667 32.387 31.823 -0.172 0.000 0.992 164 V HN 0.645 nan 8.190 nan 0.000 0.426 165 Y N 5.303 125.677 120.300 0.123 0.000 2.570 165 Y HA 0.689 5.239 4.550 -0.001 0.000 0.345 165 Y C -2.149 173.791 175.900 0.066 0.000 1.014 165 Y CA -2.733 55.423 58.100 0.094 0.000 1.063 165 Y CB 1.876 40.371 38.460 0.058 0.000 1.272 165 Y HN 0.418 nan 8.280 nan 0.000 0.477 166 P HA 0.295 nan 4.420 nan 0.000 0.279 166 P C -0.763 176.616 177.300 0.132 0.000 1.252 166 P CA -0.667 62.554 63.100 0.202 0.000 0.811 166 P CB 0.989 32.746 31.700 0.096 0.000 1.035 167 R N 1.910 122.517 120.500 0.178 0.000 2.543 167 R HA 0.334 4.674 4.340 -0.001 0.000 0.277 167 R C -1.804 174.525 176.300 0.048 0.000 1.074 167 R CA -2.031 54.150 56.100 0.134 0.000 1.076 167 R CB -0.903 29.491 30.300 0.158 0.000 0.993 167 R HN 0.474 nan 8.270 nan 0.000 0.459 168 P HA 0.034 nan 4.420 nan 0.000 0.277 168 P C 0.569 177.880 177.300 0.019 0.000 1.276 168 P CA -0.519 62.563 63.100 -0.029 0.000 0.788 168 P CB 0.764 32.425 31.700 -0.065 0.000 1.114 169 L N -0.368 120.862 121.223 0.012 0.000 2.127 169 L HA 0.053 4.392 4.340 -0.001 0.000 0.203 169 L C 1.275 178.164 176.870 0.032 0.000 1.080 169 L CA 1.545 56.399 54.840 0.024 0.000 0.768 169 L CB -1.205 40.864 42.059 0.017 0.000 0.924 169 L HN 0.351 nan 8.230 nan 0.000 0.444 170 Q N 0.245 120.066 119.800 0.034 0.000 2.361 170 Q HA -0.114 4.226 4.340 -0.001 0.000 0.276 170 Q C 1.002 177.031 176.000 0.049 0.000 1.022 170 Q CA 0.585 56.413 55.803 0.042 0.000 0.898 170 Q CB 0.775 29.542 28.738 0.048 0.000 1.246 170 Q HN 0.290 nan 8.270 nan 0.000 0.410 171 E N 2.491 122.717 120.200 0.043 0.000 2.085 171 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 171 E C -0.104 176.527 176.600 0.050 0.000 0.994 171 E CA 1.166 57.592 56.400 0.042 0.000 0.801 171 E CB 0.398 30.116 29.700 0.030 0.000 0.743 171 E HN 0.330 nan 8.360 nan 0.000 0.453 172 R N 0.813 121.342 120.500 0.048 0.000 2.576 172 R HA 0.245 4.585 4.340 -0.001 0.000 0.283 172 R C -1.136 175.201 176.300 0.062 0.000 1.493 172 R CA -0.453 55.677 56.100 0.050 0.000 1.170 172 R CB 1.013 31.325 30.300 0.020 0.000 1.189 172 R HN 0.196 nan 8.270 nan 0.000 0.542 173 L N 4.818 126.098 121.223 0.094 0.000 2.628 173 L HA 0.087 4.426 4.340 -0.001 0.000 0.274 173 L C -2.100 174.818 176.870 0.079 0.000 1.209 173 L CA -1.041 53.853 54.840 0.090 0.000 0.930 173 L CB 0.513 42.633 42.059 0.100 0.000 1.183 173 L HN 0.219 nan 8.230 nan 0.000 0.492 174 P HA 0.051 nan 4.420 nan 0.000 0.267 174 P C -1.187 176.177 177.300 0.107 0.000 1.205 174 P CA -0.013 63.147 63.100 0.101 0.000 0.765 174 P CB 0.917 32.740 31.700 0.205 0.000 0.828 175 V N 4.653 124.592 119.914 0.043 0.000 2.407 175 V HA 0.342 4.461 4.120 -0.001 0.000 0.291 175 V C -0.660 175.448 176.094 0.024 0.000 1.018 175 V CA -0.414 61.909 62.300 0.038 0.000 0.842 175 V CB 0.933 32.733 31.823 -0.037 0.000 0.996 175 V HN 0.544 nan 8.190 nan 0.000 0.426 176 W N 4.713 125.971 121.300 -0.069 0.000 2.516 176 W HA 0.691 5.350 4.660 -0.001 0.000 0.343 176 W C -0.367 176.133 176.519 -0.032 0.000 1.094 176 W CA -0.806 56.506 57.345 -0.056 0.000 1.250 176 W CB 1.208 30.620 29.460 -0.079 0.000 1.308 176 W HN 0.230 nan 8.180 nan 0.000 0.588 177 I N 3.141 123.831 120.570 0.200 0.000 2.339 177 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 177 I C 0.307 176.506 176.117 0.136 0.000 0.994 177 I CA -1.393 60.015 61.300 0.181 0.000 1.191 177 I CB 0.197 38.298 38.000 0.168 0.000 1.343 177 I HN 0.471 nan 8.210 nan 0.000 0.458 178 A N 7.282 130.158 122.820 0.093 0.000 2.366 178 A HA 0.633 4.952 4.320 -0.001 0.000 0.272 178 A C -0.031 177.541 177.584 -0.020 0.000 1.135 178 A CA -0.331 51.712 52.037 0.010 0.000 0.804 178 A CB 0.561 19.546 19.000 -0.026 0.000 1.064 178 A HN 0.656 nan 8.150 nan 0.000 0.499 179 V N 0.483 120.377 119.914 -0.033 0.000 2.876 179 V HA 0.872 4.991 4.120 -0.001 0.000 0.312 179 V C 0.502 176.571 176.094 -0.041 0.000 1.085 179 V CA 0.062 62.340 62.300 -0.035 0.000 0.945 179 V CB 1.626 33.447 31.823 -0.005 0.000 1.017 179 V HN 1.063 nan 8.190 nan 0.000 0.428 180 G N 0.501 109.288 108.800 -0.023 0.000 3.159 180 G HA2 0.537 4.497 3.960 -0.001 0.000 0.232 180 G HA3 0.537 4.497 3.960 -0.001 0.000 0.232 180 G C 0.989 175.943 174.900 0.091 0.000 1.116 180 G CA 0.237 45.344 45.100 0.012 0.000 0.767 180 G HN 2.250 nan 8.290 nan 0.000 0.547 181 G N -0.103 108.748 108.800 0.086 0.000 2.155 181 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.135 181 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.135 181 G C 0.192 175.141 174.900 0.082 0.000 1.023 181 G CA 0.253 45.443 45.100 0.150 0.000 0.688 181 G HN 1.169 nan 8.290 nan 0.000 0.499 182 T N -1.319 113.263 114.554 0.047 0.000 2.758 182 T HA 0.676 5.026 4.350 -0.001 0.000 0.285 182 T C -0.688 174.034 174.700 0.036 0.000 0.981 182 T CA -1.311 60.806 62.100 0.028 0.000 0.965 182 T CB 2.421 71.291 68.868 0.002 0.000 0.927 182 T HN -0.113 nan 8.240 nan 0.000 0.448 183 P HA -0.191 nan 4.420 nan 0.000 0.216 183 P C 1.609 178.942 177.300 0.055 0.000 1.154 183 P CA 1.098 64.229 63.100 0.052 0.000 0.865 183 P CB 0.148 31.873 31.700 0.042 0.000 0.789 184 Q N -0.599 119.226 119.800 0.041 0.000 2.050 184 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 184 Q C 2.116 178.149 176.000 0.054 0.000 0.980 184 Q CA 2.101 57.930 55.803 0.042 0.000 0.840 184 Q CB -0.474 28.283 28.738 0.030 0.000 0.898 184 Q HN 0.110 nan 8.270 nan 0.000 0.424 185 S N -0.235 115.489 115.700 0.041 0.000 2.356 185 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 185 S C 1.983 176.632 174.600 0.081 0.000 1.032 185 S CA 1.335 59.562 58.200 0.044 0.000 1.005 185 S CB -0.268 62.928 63.200 -0.006 0.000 0.867 185 S HN 0.283 nan 8.310 nan 0.000 0.449 186 V N 2.025 121.991 119.914 0.086 0.000 2.295 186 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 186 V C 2.648 178.858 176.094 0.192 0.000 1.049 186 V CA 1.796 64.177 62.300 0.135 0.000 1.024 186 V CB -1.250 30.656 31.823 0.137 0.000 0.648 186 V HN 0.544 nan 8.190 nan 0.000 0.447 187 A N 0.114 123.017 122.820 0.138 0.000 1.902 187 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 187 A C 2.302 179.942 177.584 0.094 0.000 1.181 187 A CA 2.181 54.285 52.037 0.111 0.000 0.623 187 A CB -0.553 18.492 19.000 0.074 0.000 0.818 187 A HN 0.436 nan 8.150 nan 0.000 0.443 188 R N 0.249 120.806 120.500 0.094 0.000 2.073 188 R HA -0.050 4.290 4.340 -0.001 0.000 0.234 188 R C 2.210 178.568 176.300 0.097 0.000 1.134 188 R CA 1.986 58.136 56.100 0.084 0.000 0.952 188 R CB -1.118 29.239 30.300 0.096 0.000 0.850 188 R HN 0.408 nan 8.270 nan 0.000 0.433 189 A N -0.523 122.383 122.820 0.144 0.000 1.883 189 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 189 A C 2.396 180.092 177.584 0.187 0.000 1.186 189 A CA 1.949 54.090 52.037 0.173 0.000 0.624 189 A CB -1.463 17.655 19.000 0.197 0.000 0.822 189 A HN 0.528 nan 8.150 nan 0.000 0.444 190 G N -0.322 108.592 108.800 0.190 0.000 2.421 190 G HA2 0.184 4.143 3.960 -0.001 0.000 0.216 190 G HA3 0.184 4.143 3.960 -0.001 0.000 0.216 190 G C 1.095 175.911 174.900 -0.140 0.000 1.171 190 G CA 1.207 46.197 45.100 -0.184 0.000 0.775 190 G HN 0.929 nan 8.290 nan 0.000 0.543 194 L N 1.223 122.431 121.223 -0.025 0.000 2.334 194 L HA 0.516 4.856 4.340 -0.001 0.000 0.275 194 L C -2.071 174.741 176.870 -0.097 0.000 1.036 194 L CA -2.391 52.401 54.840 -0.081 0.000 0.807 194 L CB 1.996 44.020 42.059 -0.058 0.000 1.231 194 L HN -0.112 nan 8.230 nan 0.000 0.438 195 P HA 0.075 nan 4.420 nan 0.000 0.269 195 P C -1.028 175.996 177.300 -0.459 0.000 1.209 195 P CA -0.170 62.504 63.100 -0.711 0.000 0.776 195 P CB 0.765 31.324 31.700 -1.902 0.000 0.876 196 V N -1.173 118.514 119.914 -0.379 0.000 2.735 196 V HA 0.907 5.027 4.120 -0.001 0.000 0.310 196 V C -0.661 175.516 176.094 0.139 0.000 1.061 196 V CA -1.423 60.788 62.300 -0.149 0.000 0.913 196 V CB 1.683 33.233 31.823 -0.455 0.000 1.005 196 V HN 0.603 nan 8.190 nan 0.000 0.428 197 A N 4.671 127.590 122.820 0.165 0.000 2.311 197 A HA 0.797 5.116 4.320 -0.001 0.000 0.306 197 A C -0.985 176.569 177.584 -0.049 0.000 1.189 197 A CA -0.544 51.522 52.037 0.048 0.000 0.791 197 A CB 1.174 20.124 19.000 -0.083 0.000 1.172 197 A HN 1.288 nan 8.150 nan 0.000 0.481 198 L N 3.150 124.331 121.223 -0.070 0.000 2.264 198 L HA 0.681 5.020 4.340 -0.001 0.000 0.289 198 L C 0.525 177.212 176.870 -0.305 0.000 1.044 198 L CA -0.129 54.604 54.840 -0.178 0.000 0.807 198 L CB 1.056 42.938 42.059 -0.294 0.000 1.192 198 L HN 0.770 nan 8.230 nan 0.000 0.425 199 A N 6.562 129.227 122.820 -0.259 0.000 2.404 199 A HA 0.462 4.781 4.320 -0.001 0.000 0.273 199 A C -0.240 177.077 177.584 -0.444 0.000 1.144 199 A CA -0.359 51.512 52.037 -0.277 0.000 0.806 199 A CB -0.336 18.590 19.000 -0.123 0.000 1.080 199 A HN 0.574 nan 8.150 nan 0.000 0.509 200 I N 4.771 125.042 120.570 -0.499 0.000 2.282 200 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 200 I C -0.220 175.761 176.117 -0.228 0.000 1.090 200 I CA 0.067 60.936 61.300 -0.719 0.000 1.231 200 I CB -0.381 37.366 38.000 -0.422 0.000 1.434 200 I HN 0.446 nan 8.210 nan 0.000 0.487 201 I N 4.718 125.246 120.570 -0.070 0.000 2.439 201 I HA 0.551 4.721 4.170 -0.001 0.000 0.285 201 I C 0.450 176.803 176.117 0.394 0.000 1.021 201 I CA -0.450 60.984 61.300 0.222 0.000 1.091 201 I CB 1.826 39.946 38.000 0.199 0.000 1.242 201 I HN 0.714 nan 8.210 nan 0.000 0.439 202 G N 3.937 112.974 108.800 0.394 0.000 2.862 202 G HA2 0.305 4.265 3.960 -0.001 0.000 0.686 202 G HA3 0.305 4.265 3.960 -0.001 0.000 0.686 202 G C 0.070 175.223 174.900 0.422 0.000 1.134 202 G CA -0.319 45.023 45.100 0.404 0.000 0.791 202 G HN 1.432 nan 8.290 nan 0.000 0.592 203 G N 0.978 109.988 108.800 0.350 0.000 2.645 203 G HA2 0.086 4.045 3.960 -0.001 0.000 0.239 203 G HA3 0.086 4.045 3.960 -0.001 0.000 0.239 203 G C 0.006 175.059 174.900 0.255 0.000 1.331 203 G CA 0.451 45.698 45.100 0.245 0.000 0.890 203 G HN 1.515 nan 8.290 nan 0.000 0.572 204 E N 0.384 120.675 120.200 0.152 0.000 2.313 204 E HA 0.357 4.707 4.350 -0.001 0.000 0.276 204 E C 1.284 178.025 176.600 0.235 0.000 1.031 204 E CA 0.165 56.620 56.400 0.091 0.000 0.857 204 E CB 0.568 30.227 29.700 -0.068 0.000 1.040 204 E HN 0.642 nan 8.360 nan 0.000 0.408 205 Y N 2.661 123.159 120.300 0.331 0.000 2.256 205 Y HA -0.197 4.353 4.550 -0.001 0.000 0.288 205 Y C 1.899 178.081 175.900 0.469 0.000 1.155 205 Y CA 0.861 59.274 58.100 0.521 0.000 1.203 205 Y CB -0.192 38.592 38.460 0.540 0.000 0.980 205 Y HN 0.358 nan 8.280 nan 0.000 0.530 206 R N 1.097 121.524 120.500 -0.123 0.000 2.200 206 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 206 R C 2.439 178.749 176.300 0.016 0.000 1.127 206 R CA 1.540 57.560 56.100 -0.133 0.000 0.989 206 R CB -0.321 29.800 30.300 -0.298 0.000 0.869 206 R HN 0.634 nan 8.270 nan 0.000 0.459 207 R N -0.428 120.092 120.500 0.032 0.000 2.193 207 R HA -0.107 4.233 4.340 -0.001 0.000 0.229 207 R C 1.133 177.359 176.300 -0.123 0.000 1.110 207 R CA 1.400 57.445 56.100 -0.091 0.000 0.988 207 R CB -0.387 29.795 30.300 -0.197 0.000 0.871 207 R HN 0.147 nan 8.270 nan 0.000 0.458 208 F N 1.289 121.332 119.950 0.155 0.000 2.615 208 F HA 0.249 4.775 4.527 -0.001 0.000 0.297 208 F C 2.641 178.539 175.800 0.163 0.000 1.124 208 F CA 0.564 58.654 58.000 0.150 0.000 1.451 208 F CB -0.091 39.020 39.000 0.184 0.000 1.103 208 F HN 0.140 nan 8.300 nan 0.000 0.569 209 A N 1.075 124.111 122.820 0.360 0.000 1.917 209 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 209 A C -0.180 177.536 177.584 0.221 0.000 1.182 209 A CA 1.744 53.946 52.037 0.275 0.000 0.633 209 A CB -1.970 17.055 19.000 0.040 0.000 0.819 209 A HN 0.210 nan 8.150 nan 0.000 0.448 210 P HA -0.119 nan 4.420 nan 0.000 0.221 210 P C 1.292 178.683 177.300 0.152 0.000 1.145 210 P CA 0.727 63.905 63.100 0.130 0.000 0.795 210 P CB -0.151 31.590 31.700 0.068 0.000 0.775 211 L N -2.611 118.683 121.223 0.117 0.000 2.083 211 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 211 L C 2.157 179.176 176.870 0.248 0.000 1.083 211 L CA 1.259 56.165 54.840 0.111 0.000 0.752 211 L CB -0.798 41.277 42.059 0.027 0.000 0.899 211 L HN -0.050 nan 8.230 nan 0.000 0.433 212 F N 0.341 120.420 119.950 0.216 0.000 2.259 212 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 212 F C 2.257 178.222 175.800 0.274 0.000 1.088 212 F CA 0.513 58.639 58.000 0.210 0.000 1.358 212 F CB -0.860 38.314 39.000 0.290 0.000 1.040 212 F HN 0.124 nan 8.300 nan 0.000 0.505 213 D N 0.137 120.802 120.400 0.442 0.000 2.116 213 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 213 D C 2.386 178.837 176.300 0.253 0.000 0.998 213 D CA 1.094 55.286 54.000 0.321 0.000 0.836 213 D CB -0.674 40.251 40.800 0.209 0.000 0.951 213 D HN 0.174 nan 8.370 nan 0.000 0.449 214 L N -0.181 121.174 121.223 0.220 0.000 2.056 214 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 214 L C 2.208 179.180 176.870 0.169 0.000 1.078 214 L CA 1.426 56.365 54.840 0.165 0.000 0.749 214 L CB -0.835 41.310 42.059 0.144 0.000 0.901 214 L HN 0.045 nan 8.230 nan 0.000 0.433 215 Y N -0.076 120.258 120.300 0.056 0.000 2.081 215 Y HA -0.337 4.213 4.550 -0.001 0.000 0.280 215 Y C 2.749 178.594 175.900 -0.091 0.000 1.163 215 Y CA 2.399 60.470 58.100 -0.049 0.000 1.135 215 Y CB -0.612 37.776 38.460 -0.120 0.000 0.970 215 Y HN 0.381 nan 8.280 nan 0.000 0.498 216 H N -0.740 118.317 119.070 -0.021 0.000 2.389 216 H HA -0.098 4.457 4.556 -0.000 0.000 0.299 216 H C 2.120 177.388 175.328 -0.101 0.000 1.081 216 H CA 1.656 57.614 56.048 -0.150 0.000 1.345 216 H CB -0.277 29.485 29.762 0.001 0.000 1.393 216 H HN 0.442 nan 8.280 nan 0.000 0.520 217 E N 1.186 121.438 120.200 0.087 0.000 2.072 217 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 217 E C 2.374 178.975 176.600 0.002 0.000 0.985 217 E CA 1.156 57.584 56.400 0.048 0.000 0.801 217 E CB -0.182 29.558 29.700 0.067 0.000 0.750 217 E HN 0.324 nan 8.360 nan 0.000 0.452 218 A N 0.838 123.650 122.820 -0.014 0.000 1.933 218 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 218 A C 2.432 179.969 177.584 -0.079 0.000 1.175 218 A CA 2.090 54.107 52.037 -0.033 0.000 0.628 218 A CB -1.013 17.979 19.000 -0.014 0.000 0.814 218 A HN 0.399 nan 8.150 nan 0.000 0.444 219 A N -0.401 122.325 122.820 -0.157 0.000 1.873 219 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 219 A C 2.254 179.783 177.584 -0.092 0.000 1.186 219 A CA 1.644 53.577 52.037 -0.175 0.000 0.616 219 A CB -0.531 18.287 19.000 -0.303 0.000 0.823 219 A HN 0.548 nan 8.150 nan 0.000 0.442 220 R N -0.481 119.983 120.500 -0.060 0.000 2.080 220 R HA -0.179 4.161 4.340 -0.001 0.000 0.236 220 R C 2.381 178.664 176.300 -0.028 0.000 1.137 220 R CA 1.672 57.752 56.100 -0.033 0.000 0.943 220 R CB -0.259 30.034 30.300 -0.011 0.000 0.846 220 R HN 0.424 nan 8.270 nan 0.000 0.431 221 R N -0.015 120.472 120.500 -0.023 0.000 2.091 221 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 221 R C 2.067 178.353 176.300 -0.023 0.000 1.136 221 R CA 1.452 57.542 56.100 -0.017 0.000 0.959 221 R CB -0.698 29.597 30.300 -0.009 0.000 0.856 221 R HN 0.306 nan 8.270 nan 0.000 0.437 222 A N 0.479 123.279 122.820 -0.032 0.000 2.235 222 A HA 0.193 4.512 4.320 -0.001 0.000 0.208 222 A C 1.319 178.881 177.584 -0.036 0.000 1.172 222 A CA 0.796 52.812 52.037 -0.034 0.000 0.786 222 A CB -0.383 18.592 19.000 -0.041 0.000 0.804 222 A HN 0.475 nan 8.150 nan 0.000 0.479 223 G N -0.421 108.357 108.800 -0.037 0.000 2.305 223 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.287 223 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.287 223 G C -0.069 174.805 174.900 -0.042 0.000 1.036 223 G CA 0.286 45.365 45.100 -0.035 0.000 0.887 223 G HN 0.533 nan 8.290 nan 0.000 0.505 224 Q N 0.079 119.845 119.800 -0.057 0.000 2.327 224 Q HA 0.235 4.574 4.340 -0.001 0.000 0.254 224 Q C 0.702 176.667 176.000 -0.059 0.000 0.952 224 Q CA -0.129 55.635 55.803 -0.065 0.000 0.884 224 Q CB 0.963 29.645 28.738 -0.093 0.000 1.224 224 Q HN 0.660 nan 8.270 nan 0.000 0.422 225 E N 1.845 122.015 120.200 -0.051 0.000 2.376 225 E HA -0.058 4.292 4.350 -0.001 0.000 0.266 225 E C 0.639 177.213 176.600 -0.044 0.000 1.009 225 E CA 0.104 56.479 56.400 -0.041 0.000 0.902 225 E CB 0.670 30.349 29.700 -0.034 0.000 0.972 225 E HN 0.356 nan 8.360 nan 0.000 0.439 226 K N 0.872 121.251 120.400 -0.035 0.000 2.218 226 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 226 K C 2.000 178.590 176.600 -0.017 0.000 1.046 226 K CA 1.916 58.187 56.287 -0.028 0.000 0.933 226 K CB -0.085 32.398 32.500 -0.028 0.000 0.728 226 K HN 0.572 nan 8.250 nan 0.000 0.454 227 T N -1.886 112.656 114.554 -0.021 0.000 3.081 227 T HA 0.062 4.411 4.350 -0.001 0.000 0.255 227 T C 1.545 176.228 174.700 -0.028 0.000 1.113 227 T CA 0.322 62.413 62.100 -0.016 0.000 1.082 227 T CB 0.135 68.995 68.868 -0.013 0.000 0.939 227 T HN 0.081 nan 8.240 nan 0.000 0.506 228 K N 0.640 121.015 120.400 -0.042 0.000 2.148 228 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 228 K C 0.481 177.034 176.600 -0.078 0.000 1.050 228 K CA 0.554 56.802 56.287 -0.066 0.000 0.942 228 K CB -0.327 32.130 32.500 -0.072 0.000 0.724 228 K HN 0.432 nan 8.250 nan 0.000 0.446 229 L N 2.015 123.215 121.223 -0.038 0.000 2.367 229 L HA 0.187 4.526 4.340 -0.001 0.000 0.275 229 L C 0.271 177.150 176.870 0.016 0.000 1.129 229 L CA -0.116 54.739 54.840 0.025 0.000 0.839 229 L CB 0.535 42.628 42.059 0.057 0.000 1.133 229 L HN 0.068 nan 8.230 nan 0.000 0.453 230 R N 1.349 121.802 120.500 -0.079 0.000 2.698 230 R HA 0.605 4.945 4.340 -0.001 0.000 0.275 230 R C -0.911 175.252 176.300 -0.229 0.000 1.001 230 R CA -0.662 55.353 56.100 -0.143 0.000 0.896 230 R CB 2.750 32.899 30.300 -0.252 0.000 1.218 230 R HN 0.744 nan 8.270 nan 0.000 0.462 231 T N -2.102 112.393 114.554 -0.099 0.000 2.893 231 T HA 0.579 4.929 4.350 -0.001 0.000 0.291 231 T C -0.533 174.219 174.700 0.087 0.000 1.028 231 T CA -0.742 61.214 62.100 -0.240 0.000 0.995 231 T CB 2.106 70.435 68.868 -0.899 0.000 1.051 231 T HN 0.368 nan 8.240 nan 0.000 0.470 232 S N 1.230 117.009 115.700 0.131 0.000 2.570 232 S HA 0.772 5.241 4.470 -0.001 0.000 0.286 232 S C -0.736 173.846 174.600 -0.030 0.000 1.099 232 S CA -1.115 57.098 58.200 0.021 0.000 0.913 232 S CB 0.731 63.817 63.200 -0.190 0.000 1.085 232 S HN 0.996 nan 8.310 nan 0.000 0.480 233 I N 1.399 121.874 120.570 -0.157 0.000 2.441 233 I HA 0.704 4.874 4.170 -0.001 0.000 0.295 233 I C -1.201 174.617 176.117 -0.497 0.000 0.994 233 I CA -0.809 60.288 61.300 -0.339 0.000 1.144 233 I CB 1.866 39.595 38.000 -0.452 0.000 1.314 233 I HN 0.354 nan 8.210 nan 0.000 0.445 234 N N 5.981 124.375 118.700 -0.510 0.000 2.443 234 N HA 0.599 5.338 4.740 -0.001 0.000 0.269 234 N C -0.680 174.555 175.510 -0.458 0.000 0.985 234 N CA -0.401 52.312 53.050 -0.561 0.000 0.921 234 N CB 2.131 40.244 38.487 -0.622 0.000 1.195 234 N HN 0.682 nan 8.380 nan 0.000 0.492 235 V N -0.536 119.085 119.914 -0.488 0.000 3.102 235 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 235 V C -0.488 175.378 176.094 -0.381 0.000 1.135 235 V CA -0.849 61.197 62.300 -0.423 0.000 1.022 235 V CB 1.695 33.214 31.823 -0.506 0.000 1.056 235 V HN 0.619 nan 8.190 nan 0.000 0.436 236 H N 0.642 119.731 119.070 0.031 0.000 2.483 236 H HA 0.920 5.476 4.556 -0.001 0.000 0.338 236 H C 0.573 175.964 175.328 0.106 0.000 1.152 236 H CA 0.662 56.751 56.048 0.068 0.000 1.264 236 H CB 1.802 31.680 29.762 0.192 0.000 1.510 236 H HN 1.335 nan 8.280 nan 0.000 0.530 237 G N 0.318 109.182 108.800 0.106 0.000 2.325 237 G HA2 0.337 4.297 3.960 -0.001 0.000 0.295 237 G HA3 0.337 4.297 3.960 -0.001 0.000 0.295 237 G C -2.211 172.440 174.900 -0.415 0.000 1.274 237 G CA -0.666 44.328 45.100 -0.176 0.000 0.857 237 G HN 0.472 nan 8.290 nan 0.000 0.499 238 F N -0.502 119.125 119.950 -0.538 0.000 2.690 238 F HA 0.734 5.261 4.527 -0.000 0.000 0.311 238 F C -1.667 173.999 175.800 -0.224 0.000 1.111 238 F CA -1.230 56.517 58.000 -0.422 0.000 1.003 238 F CB 1.366 40.003 39.000 -0.605 0.000 1.283 238 F HN 0.497 nan 8.300 nan 0.000 0.442 239 I N 4.461 124.497 120.570 -0.890 0.000 2.474 239 I HA 0.862 5.031 4.170 -0.001 0.000 0.294 239 I C -0.340 175.221 176.117 -0.928 0.000 1.005 239 I CA -0.531 60.367 61.300 -0.670 0.000 1.113 239 I CB 1.671 39.443 38.000 -0.381 0.000 1.289 239 I HN 0.804 nan 8.210 nan 0.000 0.436 240 A N 3.955 126.458 122.820 -0.528 0.000 2.533 240 A HA 0.432 4.751 4.320 -0.001 0.000 0.293 240 A C 0.093 177.585 177.584 -0.153 0.000 1.228 240 A CA -0.514 51.318 52.037 -0.342 0.000 0.689 240 A CB 1.039 19.919 19.000 -0.200 0.000 1.303 240 A HN 0.686 nan 8.150 nan 0.000 0.444 241 D N 0.056 120.410 120.400 -0.075 0.000 2.219 241 D HA -0.002 4.637 4.640 -0.001 0.000 0.205 241 D C 0.668 176.950 176.300 -0.031 0.000 0.970 241 D CA 2.174 56.149 54.000 -0.042 0.000 0.851 241 D CB 0.149 40.940 40.800 -0.014 0.000 0.943 241 D HN 0.745 nan 8.370 nan 0.000 0.488 242 T N -4.199 110.343 114.554 -0.021 0.000 2.883 242 T HA 0.288 4.637 4.350 -0.001 0.000 0.296 242 T C 0.980 175.676 174.700 -0.006 0.000 1.117 242 T CA -0.657 61.437 62.100 -0.010 0.000 1.006 242 T CB 2.060 70.933 68.868 0.008 0.000 1.191 242 T HN -0.333 nan 8.240 nan 0.000 0.508 243 T N 0.942 115.491 114.554 -0.008 0.000 2.777 243 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 243 T C 1.363 176.086 174.700 0.038 0.000 1.040 243 T CA 1.498 63.596 62.100 -0.004 0.000 1.141 243 T CB -0.514 68.341 68.868 -0.022 0.000 0.868 243 T HN 0.684 nan 8.240 nan 0.000 0.444 244 D N 1.151 121.575 120.400 0.041 0.000 2.117 244 D HA -0.048 4.592 4.640 -0.001 0.000 0.197 244 D C 2.174 178.541 176.300 0.111 0.000 0.987 244 D CA 1.060 55.102 54.000 0.069 0.000 0.829 244 D CB -0.134 40.696 40.800 0.050 0.000 0.961 244 D HN 0.359 nan 8.370 nan 0.000 0.460 245 K N 0.577 121.037 120.400 0.100 0.000 2.057 245 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 245 K C 2.160 178.899 176.600 0.232 0.000 1.049 245 K CA 1.126 57.497 56.287 0.140 0.000 0.931 245 K CB -0.086 32.476 32.500 0.103 0.000 0.714 245 K HN 0.017 nan 8.250 nan 0.000 0.440 246 A N 1.546 124.483 122.820 0.194 0.000 1.883 246 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 246 A C 2.383 180.248 177.584 0.469 0.000 1.186 246 A CA 2.061 54.294 52.037 0.327 0.000 0.624 246 A CB -0.868 18.179 19.000 0.078 0.000 0.822 246 A HN 0.353 nan 8.150 nan 0.000 0.444 247 A N -0.001 123.026 122.820 0.346 0.000 1.877 247 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 247 A C 1.873 179.731 177.584 0.457 0.000 1.186 247 A CA 2.311 54.639 52.037 0.484 0.000 0.620 247 A CB -0.791 18.402 19.000 0.321 0.000 0.822 247 A HN 0.583 nan 8.150 nan 0.000 0.443 248 D N -0.924 119.659 120.400 0.305 0.000 2.144 248 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 248 D C 2.063 178.494 176.300 0.219 0.000 0.984 248 D CA 1.679 55.821 54.000 0.237 0.000 0.834 248 D CB -0.200 40.701 40.800 0.169 0.000 0.955 248 D HN 0.614 nan 8.370 nan 0.000 0.465 249 Q N -1.254 118.697 119.800 0.252 0.000 2.137 249 Q HA -0.003 4.336 4.340 -0.001 0.000 0.198 249 Q C 1.893 177.944 176.000 0.086 0.000 0.960 249 Q CA 0.614 56.517 55.803 0.167 0.000 0.847 249 Q CB -0.116 28.771 28.738 0.249 0.000 0.915 249 Q HN 0.371 nan 8.270 nan 0.000 0.448 250 F N -0.786 119.165 119.950 0.002 0.000 2.293 250 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 250 F C 1.819 177.584 175.800 -0.059 0.000 1.089 250 F CA 0.803 58.764 58.000 -0.065 0.000 1.377 250 F CB 0.267 39.370 39.000 0.172 0.000 1.051 250 F HN 0.056 nan 8.300 nan 0.000 0.511 251 Y N 0.577 120.797 120.300 -0.133 0.000 2.500 251 Y HA 0.291 4.840 4.550 -0.000 0.000 0.270 251 Y C 1.437 177.199 175.900 -0.230 0.000 1.134 251 Y CA -0.002 57.863 58.100 -0.392 0.000 1.293 251 Y CB -0.461 37.681 38.460 -0.531 0.000 1.063 251 Y HN -0.106 nan 8.280 nan 0.000 0.534 252 G N 1.809 110.572 108.800 -0.061 0.000 2.321 252 G HA2 0.037 3.996 3.960 -0.001 0.000 0.237 252 G HA3 0.037 3.996 3.960 -0.001 0.000 0.237 252 G C -1.715 173.064 174.900 -0.201 0.000 1.282 252 G CA -0.740 44.307 45.100 -0.088 0.000 0.886 252 G HN 0.238 nan 8.290 nan 0.000 0.528 253 P HA -0.138 nan 4.420 nan 0.000 0.216 253 P C 1.769 178.971 177.300 -0.162 0.000 1.150 253 P CA 1.012 63.989 63.100 -0.204 0.000 0.837 253 P CB 0.229 31.841 31.700 -0.147 0.000 0.786 254 Q N -0.931 118.797 119.800 -0.120 0.000 2.226 254 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 254 Q C 2.039 177.967 176.000 -0.120 0.000 0.975 254 Q CA 1.526 57.268 55.803 -0.101 0.000 0.866 254 Q CB -0.470 28.227 28.738 -0.068 0.000 0.915 254 Q HN 0.204 nan 8.270 nan 0.000 0.440 255 A N 0.607 123.338 122.820 -0.149 0.000 2.067 255 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 255 A C 0.547 178.003 177.584 -0.213 0.000 1.156 255 A CA 0.655 52.586 52.037 -0.176 0.000 0.683 255 A CB -0.029 18.847 19.000 -0.208 0.000 0.808 255 A HN 0.482 nan 8.150 nan 0.000 0.455 256 E N -1.115 118.948 120.200 -0.228 0.000 2.722 256 E HA -0.172 4.177 4.350 -0.001 0.000 0.265 256 E C -0.011 176.417 176.600 -0.287 0.000 1.081 256 E CA 0.339 56.597 56.400 -0.237 0.000 0.781 256 E CB -2.256 27.332 29.700 -0.188 0.000 1.372 256 E HN 0.422 nan 8.360 nan 0.000 0.423 260 R N 0.040 120.411 120.500 -0.216 0.000 2.119 260 R HA 0.406 4.746 4.340 -0.001 0.000 0.202 260 R C 1.278 177.425 176.300 -0.254 0.000 1.114 260 R CA 0.180 56.169 56.100 -0.185 0.000 1.089 260 R CB -0.126 30.090 30.300 -0.139 0.000 1.000 260 R HN -0.013 nan 8.270 nan 0.000 0.487 261 I N 1.165 121.540 120.570 -0.325 0.000 2.142 261 I HA -0.086 4.084 4.170 -0.001 0.000 0.240 261 I C 2.302 178.104 176.117 -0.525 0.000 1.078 261 I CA 2.039 63.129 61.300 -0.350 0.000 1.343 261 I CB -1.449 36.413 38.000 -0.228 0.000 1.046 261 I HN 0.477 nan 8.210 nan 0.000 0.405 262 G N 0.172 108.534 108.800 -0.729 0.000 2.403 262 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 262 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 262 G C 1.871 176.245 174.900 -0.876 0.000 1.154 262 G CA 0.344 44.578 45.100 -1.443 0.000 0.784 262 G HN 0.218 nan 8.290 nan 0.000 0.538 263 R N 1.008 121.236 120.500 -0.454 0.000 2.083 263 R HA -0.080 4.259 4.340 -0.001 0.000 0.237 263 R C 2.097 178.261 176.300 -0.227 0.000 1.137 263 R CA 1.658 57.597 56.100 -0.268 0.000 0.951 263 R CB -0.478 29.721 30.300 -0.169 0.000 0.851 263 R HN 0.408 nan 8.270 nan 0.000 0.434 264 E N -0.176 119.898 120.200 -0.210 0.000 2.478 264 E HA -0.108 4.242 4.350 -0.001 0.000 0.198 264 E C 1.582 178.127 176.600 -0.090 0.000 1.046 264 E CA 0.488 56.827 56.400 -0.102 0.000 0.870 264 E CB 0.131 29.811 29.700 -0.033 0.000 0.818 264 E HN 0.358 nan 8.360 nan 0.000 0.527 265 R N -0.748 119.611 120.500 -0.235 0.000 2.397 265 R HA 0.117 4.456 4.340 -0.001 0.000 0.241 265 R C 0.980 177.213 176.300 -0.112 0.000 0.914 265 R CA 0.471 56.484 56.100 -0.144 0.000 1.071 265 R CB 0.987 31.165 30.300 -0.204 0.000 1.116 265 R HN 0.151 nan 8.270 nan 0.000 0.524 266 G N 1.074 109.759 108.800 -0.191 0.000 2.132 266 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.234 266 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.234 266 G C -0.358 174.546 174.900 0.008 0.000 0.989 266 G CA 0.154 45.226 45.100 -0.048 0.000 0.676 266 G HN 0.339 nan 8.290 nan 0.000 0.522 267 W N -0.387 120.869 121.300 -0.072 0.000 2.962 267 W HA 0.766 5.425 4.660 -0.001 0.000 0.341 267 W C 0.448 176.933 176.519 -0.056 0.000 1.155 267 W CA -1.690 55.574 57.345 -0.134 0.000 1.165 267 W CB 0.776 30.050 29.460 -0.310 0.000 1.435 267 W HN 0.587 nan 8.180 nan 0.000 0.546 268 G N 1.410 110.367 108.800 0.261 0.000 2.572 268 G HA2 0.351 4.311 3.960 -0.001 0.000 0.261 268 G HA3 0.351 4.311 3.960 -0.001 0.000 0.261 268 G C -1.276 173.764 174.900 0.233 0.000 1.197 268 G CA -1.080 44.109 45.100 0.148 0.000 0.870 268 G HN 0.297 nan 8.290 nan 0.000 0.548 269 P HA -0.091 nan 4.420 nan 0.000 0.220 269 P C 1.408 178.676 177.300 -0.054 0.000 1.148 269 P CA 1.605 64.688 63.100 -0.028 0.000 0.803 269 P CB 0.136 31.748 31.700 -0.146 0.000 0.782 270 T N -4.967 109.613 114.554 0.043 0.000 3.186 270 T HA 0.127 4.476 4.350 -0.001 0.000 0.257 270 T C 0.697 175.555 174.700 0.263 0.000 1.029 270 T CA -0.490 61.680 62.100 0.116 0.000 0.916 270 T CB -1.083 67.817 68.868 0.053 0.000 1.041 270 T HN -0.160 nan 8.240 nan 0.000 0.562 271 N N 2.009 120.893 118.700 0.307 0.000 2.739 271 N HA 0.165 4.905 4.740 -0.001 0.000 0.266 271 N C 1.156 176.774 175.510 0.180 0.000 1.168 271 N CA -0.203 52.984 53.050 0.227 0.000 1.055 271 N CB 0.731 39.347 38.487 0.215 0.000 1.393 271 N HN 0.285 nan 8.380 nan 0.000 0.514 272 R N 3.142 123.749 120.500 0.178 0.000 2.096 272 R HA 0.005 4.344 4.340 -0.001 0.000 0.235 272 R C 1.805 178.088 176.300 -0.028 0.000 1.127 272 R CA 1.833 57.966 56.100 0.055 0.000 0.968 272 R CB -0.489 29.810 30.300 -0.001 0.000 0.861 272 R HN 0.518 nan 8.270 nan 0.000 0.440 273 A N -0.470 122.330 122.820 -0.033 0.000 1.892 273 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 273 A C 1.960 179.400 177.584 -0.241 0.000 1.188 273 A CA 2.074 54.050 52.037 -0.102 0.000 0.631 273 A CB -0.888 18.080 19.000 -0.054 0.000 0.822 273 A HN 0.561 nan 8.150 nan 0.000 0.447 274 H N -2.425 116.385 119.070 -0.434 0.000 2.357 274 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 274 H C 1.703 176.515 175.328 -0.861 0.000 1.082 274 H CA 1.875 57.431 56.048 -0.821 0.000 1.342 274 H CB -0.322 28.520 29.762 -1.532 0.000 1.389 274 H HN 0.570 nan 8.280 nan 0.000 0.511 275 F N 1.532 120.982 119.950 -0.833 0.000 2.134 275 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 275 F C 1.635 177.339 175.800 -0.160 0.000 1.097 275 F CA 1.468 59.255 58.000 -0.355 0.000 1.264 275 F CB -0.210 38.765 39.000 -0.043 0.000 1.001 275 F HN 0.062 nan 8.300 nan 0.000 0.479 276 D N 0.437 120.650 120.400 -0.313 0.000 2.144 276 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 276 D C 2.405 178.522 176.300 -0.304 0.000 0.978 276 D CA 1.445 55.227 54.000 -0.365 0.000 0.833 276 D CB -0.617 40.057 40.800 -0.210 0.000 0.961 276 D HN 0.381 nan 8.370 nan 0.000 0.470 277 A N 0.882 123.542 122.820 -0.267 0.000 1.933 277 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 277 A C 2.282 179.776 177.584 -0.149 0.000 1.175 277 A CA 2.059 53.967 52.037 -0.215 0.000 0.628 277 A CB -0.639 18.201 19.000 -0.267 0.000 0.814 277 A HN 0.227 nan 8.150 nan 0.000 0.444 278 A N 0.600 123.348 122.820 -0.121 0.000 1.969 278 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 278 A C 2.168 179.742 177.584 -0.017 0.000 1.169 278 A CA 1.532 53.599 52.037 0.050 0.000 0.635 278 A CB -0.424 18.747 19.000 0.286 0.000 0.810 278 A HN 0.706 nan 8.150 nan 0.000 0.445 279 R N -0.351 120.028 120.500 -0.202 0.000 2.317 279 R HA 0.205 4.545 4.340 -0.001 0.000 0.208 279 R C 1.048 177.235 176.300 -0.189 0.000 0.914 279 R CA 0.453 56.420 56.100 -0.222 0.000 1.060 279 R CB -0.536 29.513 30.300 -0.418 0.000 1.015 279 R HN 0.284 nan 8.270 nan 0.000 0.498 280 G N 2.047 110.747 108.800 -0.166 0.000 2.712 280 G HA2 0.123 4.083 3.960 -0.001 0.000 0.258 280 G HA3 0.123 4.083 3.960 -0.001 0.000 0.258 280 G C -1.638 173.197 174.900 -0.108 0.000 1.241 280 G CA -1.124 43.897 45.100 -0.133 0.000 0.923 280 G HN -0.045 nan 8.290 nan 0.000 0.548 281 P HA -0.084 nan 4.420 nan 0.000 0.216 281 P C 1.438 178.724 177.300 -0.023 0.000 1.150 281 P CA 1.126 64.187 63.100 -0.064 0.000 0.843 281 P CB 0.281 31.948 31.700 -0.055 0.000 0.787 282 E N -0.917 119.239 120.200 -0.074 0.000 2.474 282 E HA 0.142 4.492 4.350 -0.001 0.000 0.194 282 E C 1.321 177.880 176.600 -0.069 0.000 1.041 282 E CA 0.193 56.493 56.400 -0.166 0.000 0.874 282 E CB -0.364 29.218 29.700 -0.197 0.000 0.914 282 E HN 0.170 nan 8.360 nan 0.000 0.498 283 G N 1.831 110.643 108.800 0.021 0.000 2.616 283 G HA2 0.082 4.041 3.960 -0.001 0.000 0.268 283 G HA3 0.082 4.041 3.960 -0.001 0.000 0.268 283 G C 0.631 175.678 174.900 0.246 0.000 1.213 283 G CA -0.258 44.904 45.100 0.103 0.000 0.926 283 G HN 0.193 nan 8.290 nan 0.000 0.523 284 N N -1.266 117.629 118.700 0.325 0.000 2.463 284 N HA 0.006 4.745 4.740 -0.001 0.000 0.181 284 N C 0.465 176.250 175.510 0.458 0.000 1.078 284 N CA 0.232 53.551 53.050 0.448 0.000 0.902 284 N CB 0.066 38.813 38.487 0.433 0.000 0.970 284 N HN 0.288 nan 8.380 nan 0.000 0.451 285 L N 0.927 122.341 121.223 0.319 0.000 2.265 285 L HA 0.315 4.655 4.340 -0.001 0.000 0.288 285 L C -0.692 176.282 176.870 0.173 0.000 1.058 285 L CA -0.731 54.305 54.840 0.327 0.000 0.809 285 L CB 0.637 42.872 42.059 0.294 0.000 1.179 285 L HN 0.081 nan 8.230 nan 0.000 0.429 286 F N 5.469 125.467 119.950 0.079 0.000 2.406 286 F HA 0.413 4.940 4.527 -0.001 0.000 0.358 286 F C 0.013 175.781 175.800 -0.053 0.000 1.161 286 F CA -0.236 57.789 58.000 0.042 0.000 1.185 286 F CB 0.618 39.709 39.000 0.153 0.000 1.421 286 F HN 0.327 nan 8.300 nan 0.000 0.576 287 L N 2.961 124.174 121.223 -0.015 0.000 2.464 287 L HA 0.948 5.288 4.340 -0.001 0.000 0.266 287 L C -0.356 176.468 176.870 -0.078 0.000 0.965 287 L CA -0.009 54.791 54.840 -0.066 0.000 0.833 287 L CB 1.867 43.890 42.059 -0.058 0.000 1.296 287 L HN 0.600 nan 8.230 nan 0.000 0.405 288 G N 2.923 111.668 108.800 -0.091 0.000 2.352 288 G HA2 0.083 4.043 3.960 -0.001 0.000 0.283 288 G HA3 0.083 4.043 3.960 -0.001 0.000 0.283 288 G C -1.450 173.386 174.900 -0.108 0.000 1.308 288 G CA -0.283 44.770 45.100 -0.078 0.000 0.892 288 G HN 0.882 nan 8.290 nan 0.000 0.504 289 E N 0.283 120.436 120.200 -0.078 0.000 2.409 289 E HA 0.367 4.716 4.350 -0.001 0.000 0.257 289 E C -1.702 174.851 176.600 -0.078 0.000 1.150 289 E CA -0.727 55.626 56.400 -0.078 0.000 0.942 289 E CB 1.098 30.768 29.700 -0.050 0.000 0.979 289 E HN 0.091 nan 8.360 nan 0.000 0.447 290 P HA -0.181 nan 4.420 nan 0.000 0.215 290 P C 0.682 177.959 177.300 -0.037 0.000 1.153 290 P CA 1.424 64.495 63.100 -0.049 0.000 0.853 290 P CB 0.132 31.815 31.700 -0.028 0.000 0.788 291 E N -0.720 119.459 120.200 -0.034 0.000 2.058 291 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 291 E C 1.882 178.460 176.600 -0.037 0.000 0.997 291 E CA 0.934 57.316 56.400 -0.030 0.000 0.801 291 E CB -1.332 28.352 29.700 -0.027 0.000 0.746 291 E HN 0.117 nan 8.360 nan 0.000 0.450 292 L N -0.099 121.096 121.223 -0.047 0.000 2.017 292 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 292 L C 2.096 178.928 176.870 -0.064 0.000 1.073 292 L CA 1.300 56.106 54.840 -0.056 0.000 0.745 292 L CB -0.313 41.707 42.059 -0.064 0.000 0.894 292 L HN 0.027 nan 8.230 nan 0.000 0.432 293 V N -0.213 119.664 119.914 -0.062 0.000 2.358 293 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 293 V C 2.739 178.806 176.094 -0.044 0.000 1.047 293 V CA 1.520 63.793 62.300 -0.046 0.000 1.035 293 V CB -1.240 30.550 31.823 -0.055 0.000 0.658 293 V HN 0.583 nan 8.190 nan 0.000 0.452 294 A N -0.443 122.350 122.820 -0.045 0.000 1.902 294 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 294 A C 2.179 179.733 177.584 -0.049 0.000 1.181 294 A CA 1.854 53.861 52.037 -0.049 0.000 0.623 294 A CB -0.478 18.505 19.000 -0.028 0.000 0.818 294 A HN 0.607 nan 8.150 nan 0.000 0.443 295 E N -0.526 119.651 120.200 -0.038 0.000 2.070 295 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 295 E C 2.127 178.714 176.600 -0.021 0.000 1.004 295 E CA 1.619 58.003 56.400 -0.026 0.000 0.805 295 E CB -0.165 29.518 29.700 -0.029 0.000 0.744 295 E HN 0.657 nan 8.360 nan 0.000 0.451 296 K N 0.786 121.158 120.400 -0.048 0.000 2.057 296 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 296 K C 2.131 178.753 176.600 0.036 0.000 1.050 296 K CA 0.898 57.142 56.287 -0.072 0.000 0.935 296 K CB -0.053 32.273 32.500 -0.289 0.000 0.715 296 K HN 0.041 nan 8.250 nan 0.000 0.439 297 I N 0.866 121.439 120.570 0.006 0.000 2.163 297 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 297 I C 2.141 178.240 176.117 -0.031 0.000 1.085 297 I CA 1.278 62.483 61.300 -0.158 0.000 1.347 297 I CB -0.223 37.470 38.000 -0.512 0.000 1.044 297 I HN 0.173 nan 8.210 nan 0.000 0.408 298 I N 0.535 121.098 120.570 -0.013 0.000 2.179 298 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 298 I C 2.607 178.794 176.117 0.118 0.000 1.088 298 I CA 1.462 62.788 61.300 0.043 0.000 1.357 298 I CB -0.333 37.675 38.000 0.013 0.000 1.051 298 I HN 0.143 nan 8.210 nan 0.000 0.409 299 K N 1.067 121.526 120.400 0.099 0.000 2.057 299 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 299 K C 2.175 178.889 176.600 0.189 0.000 1.049 299 K CA 1.551 57.921 56.287 0.139 0.000 0.931 299 K CB -0.169 32.418 32.500 0.145 0.000 0.714 299 K HN 0.306 nan 8.250 nan 0.000 0.440 300 A N -0.027 122.883 122.820 0.150 0.000 1.933 300 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 300 A C 1.929 179.690 177.584 0.295 0.000 1.175 300 A CA 1.948 54.066 52.037 0.134 0.000 0.628 300 A CB -0.895 18.147 19.000 0.071 0.000 0.814 300 A HN 0.616 nan 8.150 nan 0.000 0.444 301 H N -0.384 118.799 119.070 0.189 0.000 2.387 301 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 301 H C 2.089 177.516 175.328 0.165 0.000 1.090 301 H CA 1.880 58.047 56.048 0.198 0.000 1.332 301 H CB -0.441 29.393 29.762 0.121 0.000 1.386 301 H HN 0.343 nan 8.280 nan 0.000 0.516 302 G N -0.398 108.475 108.800 0.121 0.000 2.448 302 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 302 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 302 G C 1.673 176.566 174.900 -0.013 0.000 1.127 302 G CA 1.063 46.190 45.100 0.045 0.000 0.766 302 G HN 0.387 nan 8.290 nan 0.000 0.552 303 V N -0.418 119.485 119.914 -0.017 0.000 2.379 303 V HA 0.098 4.217 4.120 -0.001 0.000 0.243 303 V C 2.199 178.226 176.094 -0.113 0.000 1.035 303 V CA 1.143 63.362 62.300 -0.134 0.000 1.035 303 V CB -0.409 31.260 31.823 -0.258 0.000 0.673 303 V HN 0.289 nan 8.190 nan 0.000 0.457 304 F N -0.534 119.527 119.950 0.186 0.000 2.582 304 F HA 0.293 4.820 4.527 -0.000 0.000 0.290 304 F C 1.264 177.167 175.800 0.173 0.000 1.115 304 F CA -0.364 57.825 58.000 0.315 0.000 1.445 304 F CB -0.016 39.240 39.000 0.427 0.000 1.126 304 F HN -0.057 nan 8.300 nan 0.000 0.574 305 K N 1.717 122.142 120.400 0.041 0.000 3.012 305 K HA -0.219 4.101 4.320 -0.001 0.000 0.259 305 K C -0.648 175.982 176.600 0.050 0.000 0.989 305 K CA 0.569 56.707 56.287 -0.248 0.000 0.728 305 K CB -2.519 29.923 32.500 -0.097 0.000 1.260 305 K HN 0.560 nan 8.250 nan 0.000 0.480 306 N N 0.698 119.530 118.700 0.220 0.000 2.479 306 N HA 0.037 4.777 4.740 -0.001 0.000 0.257 306 N C 0.331 176.003 175.510 0.269 0.000 1.232 306 N CA -0.019 53.158 53.050 0.211 0.000 0.920 306 N CB 0.815 39.451 38.487 0.249 0.000 1.105 306 N HN -0.044 nan 8.380 nan 0.000 0.444 307 D N -0.362 120.147 120.400 0.182 0.000 2.289 307 D HA -0.030 4.609 4.640 -0.001 0.000 0.207 307 D C 0.426 176.826 176.300 0.166 0.000 0.966 307 D CA 0.862 54.974 54.000 0.185 0.000 0.868 307 D CB 0.775 41.687 40.800 0.186 0.000 0.943 307 D HN 0.592 nan 8.370 nan 0.000 0.514 308 R N -0.287 120.303 120.500 0.151 0.000 2.698 308 R HA 0.365 4.705 4.340 -0.001 0.000 0.275 308 R C -2.126 174.225 176.300 0.085 0.000 1.001 308 R CA -0.631 55.514 56.100 0.074 0.000 0.896 308 R CB 1.669 31.939 30.300 -0.050 0.000 1.218 308 R HN -0.156 nan 8.270 nan 0.000 0.462 309 F N 5.337 125.231 119.950 -0.093 0.000 2.536 309 F HA 0.498 5.025 4.527 -0.000 0.000 0.322 309 F C -1.823 173.900 175.800 -0.127 0.000 1.144 309 F CA -0.619 57.302 58.000 -0.130 0.000 0.924 309 F CB 1.258 40.208 39.000 -0.084 0.000 1.181 309 F HN 0.267 nan 8.300 nan 0.000 0.438 310 L N 7.259 128.017 121.223 -0.776 0.000 2.333 310 L HA 0.535 4.874 4.340 -0.001 0.000 0.280 310 L C -1.379 175.111 176.870 -0.633 0.000 1.004 310 L CA -1.174 53.343 54.840 -0.539 0.000 0.820 310 L CB 1.901 43.670 42.059 -0.484 0.000 1.247 310 L HN 0.557 nan 8.230 nan 0.000 0.416 311 L N 3.709 124.717 121.223 -0.358 0.000 2.322 311 L HA 0.474 4.814 4.340 -0.001 0.000 0.281 311 L C -0.260 176.420 176.870 -0.317 0.000 1.014 311 L CA 0.195 54.809 54.840 -0.377 0.000 0.815 311 L CB 1.759 43.624 42.059 -0.323 0.000 1.247 311 L HN 0.671 nan 8.230 nan 0.000 0.421 315 I N 1.509 122.054 120.570 -0.043 0.000 2.689 315 I HA 0.696 4.865 4.170 -0.001 0.000 0.299 315 I C 1.260 177.294 176.117 -0.138 0.000 1.059 315 I CA 0.181 61.417 61.300 -0.108 0.000 1.055 315 I CB 2.134 40.030 38.000 -0.173 0.000 1.243 315 I HN 1.196 nan 8.210 nan 0.000 0.425 316 G N 5.009 113.731 108.800 -0.129 0.000 2.634 316 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.309 316 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.309 316 G C -0.130 174.696 174.900 -0.124 0.000 1.265 316 G CA 0.193 45.198 45.100 -0.157 0.000 0.998 316 G HN 0.533 nan 8.290 nan 0.000 0.551 320 H N 0.890 119.981 119.070 0.034 0.000 2.353 320 H HA -0.144 4.411 4.556 -0.001 0.000 0.298 320 H C 1.010 176.385 175.328 0.079 0.000 1.103 320 H CA 2.558 58.640 56.048 0.056 0.000 1.293 320 H CB 0.195 29.983 29.762 0.043 0.000 1.372 320 H HN 0.367 nan 8.280 nan 0.000 0.501 321 D N -0.037 120.356 120.400 -0.011 0.000 2.178 321 D HA -0.126 4.514 4.640 -0.001 0.000 0.202 321 D C 2.164 178.469 176.300 0.008 0.000 0.974 321 D CA 0.966 54.935 54.000 -0.052 0.000 0.841 321 D CB -0.195 40.619 40.800 0.023 0.000 0.953 321 D HN 0.604 nan 8.370 nan 0.000 0.478 322 Q N -0.135 119.714 119.800 0.082 0.000 2.079 322 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 322 Q C 0.998 177.177 176.000 0.299 0.000 0.974 322 Q CA 0.356 56.287 55.803 0.212 0.000 0.840 322 Q CB 0.340 29.216 28.738 0.231 0.000 0.898 322 Q HN 0.226 nan 8.270 nan 0.000 0.430 326 G N 1.439 110.248 108.800 0.016 0.000 2.418 326 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.217 326 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.217 326 G C 1.390 176.320 174.900 0.049 0.000 1.158 326 G CA 1.222 46.274 45.100 -0.080 0.000 0.771 326 G HN 0.252 nan 8.290 nan 0.000 0.545 327 I N 0.306 120.949 120.570 0.122 0.000 2.202 327 I HA -0.110 4.060 4.170 -0.001 0.000 0.242 327 I C 2.668 178.867 176.117 0.136 0.000 1.091 327 I CA 1.423 62.834 61.300 0.186 0.000 1.368 327 I CB -0.135 37.974 38.000 0.181 0.000 1.058 327 I HN 0.194 nan 8.210 nan 0.000 0.410 328 E N 1.486 121.734 120.200 0.079 0.000 2.058 328 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 328 E C 2.145 178.775 176.600 0.050 0.000 0.997 328 E CA 1.611 58.041 56.400 0.050 0.000 0.801 328 E CB -0.322 29.396 29.700 0.029 0.000 0.746 328 E HN 0.399 nan 8.360 nan 0.000 0.450 329 L N -0.325 120.923 121.223 0.042 0.000 2.083 329 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 329 L C 2.411 179.343 176.870 0.103 0.000 1.083 329 L CA 1.209 56.069 54.840 0.033 0.000 0.752 329 L CB -0.636 41.407 42.059 -0.028 0.000 0.899 329 L HN 0.277 nan 8.230 nan 0.000 0.433 330 Y N 1.202 121.481 120.300 -0.036 0.000 2.097 330 Y HA -0.210 4.340 4.550 -0.001 0.000 0.282 330 Y C 2.315 178.214 175.900 -0.002 0.000 1.152 330 Y CA 1.476 59.566 58.100 -0.015 0.000 1.136 330 Y CB -0.942 37.520 38.460 0.003 0.000 0.975 330 Y HN 0.074 nan 8.280 nan 0.000 0.498 331 G N -1.847 106.962 108.800 0.014 0.000 2.403 331 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 331 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 331 G C 1.601 176.482 174.900 -0.032 0.000 1.154 331 G CA 1.469 46.516 45.100 -0.089 0.000 0.784 331 G HN 0.515 nan 8.290 nan 0.000 0.538 332 T N -2.649 111.909 114.554 0.006 0.000 3.037 332 T HA 0.240 4.590 4.350 -0.001 0.000 0.252 332 T C 2.010 176.714 174.700 0.007 0.000 1.073 332 T CA 0.658 62.760 62.100 0.003 0.000 1.091 332 T CB 0.276 69.148 68.868 0.006 0.000 0.935 332 T HN 0.091 nan 8.240 nan 0.000 0.488 333 K N 0.618 121.031 120.400 0.021 0.000 2.353 333 K HA 0.394 4.714 4.320 -0.001 0.000 0.206 333 K C 2.280 178.896 176.600 0.027 0.000 1.191 333 K CA 0.537 56.834 56.287 0.017 0.000 0.897 333 K CB -0.693 31.812 32.500 0.009 0.000 1.283 333 K HN 0.216 nan 8.250 nan 0.000 0.477 334 V N 2.610 122.564 119.914 0.068 0.000 2.261 334 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 334 V C 2.529 178.662 176.094 0.065 0.000 1.047 334 V CA 2.318 64.672 62.300 0.091 0.000 1.015 334 V CB -0.917 31.032 31.823 0.211 0.000 0.642 334 V HN 0.307 nan 8.190 nan 0.000 0.446 335 A N 0.631 123.483 122.820 0.053 0.000 1.865 335 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 335 A C 0.601 178.171 177.584 -0.023 0.000 1.191 335 A CA 2.347 54.373 52.037 -0.018 0.000 0.623 335 A CB -2.047 16.890 19.000 -0.105 0.000 0.826 335 A HN 0.542 nan 8.150 nan 0.000 0.444 336 P HA -0.139 nan 4.420 nan 0.000 0.216 336 P C 1.490 178.780 177.300 -0.018 0.000 1.150 336 P CA 0.891 63.980 63.100 -0.019 0.000 0.837 336 P CB -0.146 31.546 31.700 -0.014 0.000 0.786 337 L N -1.272 119.944 121.223 -0.013 0.000 2.017 337 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 337 L C 2.383 179.237 176.870 -0.026 0.000 1.073 337 L CA 1.497 56.327 54.840 -0.016 0.000 0.745 337 L CB -1.156 40.895 42.059 -0.013 0.000 0.894 337 L HN -0.126 nan 8.230 nan 0.000 0.432 338 V N -0.293 119.603 119.914 -0.031 0.000 2.295 338 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 338 V C 2.578 178.638 176.094 -0.057 0.000 1.049 338 V CA 1.782 64.051 62.300 -0.051 0.000 1.024 338 V CB -0.649 31.136 31.823 -0.064 0.000 0.648 338 V HN 0.395 nan 8.190 nan 0.000 0.447 339 R N 0.106 120.578 120.500 -0.047 0.000 2.096 339 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 339 R C 2.373 178.649 176.300 -0.040 0.000 1.127 339 R CA 1.708 57.780 56.100 -0.046 0.000 0.968 339 R CB -0.349 29.929 30.300 -0.036 0.000 0.861 339 R HN 0.389 nan 8.270 nan 0.000 0.440 340 K N 1.091 121.473 120.400 -0.031 0.000 2.002 340 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 340 K C 2.000 178.584 176.600 -0.026 0.000 1.048 340 K CA 1.848 58.120 56.287 -0.024 0.000 0.930 340 K CB -0.069 32.420 32.500 -0.018 0.000 0.714 340 K HN -0.037 nan 8.250 nan 0.000 0.438 341 E N 0.172 120.354 120.200 -0.030 0.000 2.072 341 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 341 E C 1.785 178.363 176.600 -0.038 0.000 0.985 341 E CA 1.502 57.886 56.400 -0.027 0.000 0.801 341 E CB -0.115 29.571 29.700 -0.023 0.000 0.750 341 E HN 0.402 nan 8.360 nan 0.000 0.452 342 L N -0.629 120.552 121.223 -0.070 0.000 2.168 342 L HA 0.021 4.360 4.340 -0.001 0.000 0.203 342 L C 2.093 178.916 176.870 -0.078 0.000 1.078 342 L CA 1.336 56.106 54.840 -0.116 0.000 0.780 342 L CB -0.376 41.539 42.059 -0.240 0.000 0.939 342 L HN 0.177 nan 8.230 nan 0.000 0.451 343 T N -1.182 113.336 114.554 -0.059 0.000 3.207 343 T HA 0.463 4.813 4.350 -0.001 0.000 0.229 343 T C 0.632 175.320 174.700 -0.020 0.000 0.999 343 T CA 0.538 62.618 62.100 -0.033 0.000 1.386 343 T CB 0.191 69.041 68.868 -0.029 0.000 1.130 343 T HN 0.417 nan 8.240 nan 0.000 0.435 344 G N 0.000 108.789 108.800 -0.019 0.000 5.446 344 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 344 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 344 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925